4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
C146H170N38O11 — CID 158422321
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(C)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC(C)C)cn1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCC(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC2CC2)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C37H42N10O3.C37H46N10O3.C36H41N9O3.C36H41N9O2/c1-41-23-43-35(40)26-4-2-24(3-5-26)25-12-16-46(17-13-25)32(48)21-45-18-14-37(22-45)15-19-47(36(37)49)30-10-9-29(38)34(44-30)33(39)27-6-11-31(42-20-27)50-28-7-8-28;1-24(2)50-28-8-10-30(42-20-28)33(39)34-29(38)9-11-31(44-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35(40)43-23-41-3;1-40-23-41-34(39)27-5-3-24(4-6-27)25-13-17-44(18-14-25)31(46)21-43-19-15-36(22-43)16-20-45(35(36)47)30-12-11-29(37)33(42-30)32(38)26-7-9-28(48-2)10-8-26;1-24-3-5-27(6-4-24)32(38)33-29(37)11-12-30(42-33)45-20-16-36(35(45)47)15-19-43(22-36)21-31(46)44-17-13-26(14-18-44)25-7-9-28(10-8-25)34(39)41-23-40-2/h2-6,9-12,20,23,28,39H,7-8,13-19,21-22,38H2,1H3,(H2,40,41,43);4-11,20,23-24,26,39H,12-19,21-22,38H2,1-3H3,(H2,40,41,43);3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41);3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41)/b2*39-33+;2*38-32+/t2*37-;2*36-/m0000/s1
InChIKeyHAQDDNMGTJKRKU-QOXVRWIBSA-N
MW2633.22 g/mol
LogP13.28
Rot. Bonds37
About 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 158422321) has the molecular formula C146H170N38O11 and a molecular weight of 2633.22 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide |
|---|---|
| PubChem CID | 158422321 |
| Molecular Formula | C146H170N38O11 |
| Molecular Weight | 2633.22 g/mol |
| Exact Mass | 2631.39 |
| IUPAC Name | 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide |
| SMILES | [H]/N=C(\c1ccc(C)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC(C)C)cn1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCC(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC2CC2)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N |
| InChI | InChI=1S/C37H42N10O3.C37H46N10O3.C36H41N9O3.C36H41N9O2/c1-41-23-43-35(40)26-4-2-24(3-5-26)25-12-16-46(17-13-25)32(48)21-45-18-14-37(22-45)15-19-47(36(37)49)30-10-9-29(38)34(44-30)33(39)27-6-11-31(42-20-27)50-28-7-8-28;1-24(2)50-28-8-10-30(42-20-28)33(39)34-29(38)9-11-31(44-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35(40)43-23-41-3;1-40-23-41-34(39)27-5-3-24(4-6-27)25-13-17-44(18-14-25)31(46)21-43-19-15-36(22-43)16-20-45(35(36)47)30-12-11-29(37)33(42-30)32(38)26-7-9-28(48-2)10-8-26;1-24-3-5-27(6-4-24)32(38)33-29(37)11-12-30(42-33)45-20-16-36(35(45)47)15-19-43(22-36)21-31(46)44-17-13-26(14-18-44)25-7-9-28(10-8-25)34(39)41-23-40-2/h2-6,9-12,20,23,28,39H,7-8,13-19,21-22,38H2,1H3,(H2,40,41,43);4-11,20,23-24,26,39H,12-19,21-22,38H2,1-3H3,(H2,40,41,43);3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41);3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41)/b2*39-33+;2*38-32+/t2*37-;2*36-/m0000/s1 |
| InChIKey | HAQDDNMGTJKRKU-QOXVRWIBSA-N |
| XLogP | 13.28 |
| TPSA | 682.91 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 195 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2633.22 |
| LogP ≤ 5 | 13.28 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 158422321) is 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The canonical SMILES for 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(C)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC(C)C)cn1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCC(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.[H]/N=C(\c1ccc(OC2CC2)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is HAQDDNMGTJKRKU-QOXVRWIBSA-N. The full InChI is InChI=1S/C37H42N10O3.C37H46N10O3.C36H41N9O3.C36H41N9O2/c1-41-23-43-35(40)26-4-2-24(3-5-26)25-12-16-46(17-13-25)32(48)21-45-18-14-37(22-45)15-19-47(36(37)49)30-10-9-29(38)34(44-30)33(39)27-6-11-31(42-20-27)50-28-7-8-28;1-24(2)50-28-8-10-30(42-20-28)33(39)34-29(38)9-11-31(44-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35(40)43-23-41-3;1-40-23-41-34(39)27-5-3-24(4-6-27)25-13-17-44(18-14-25)31(46)21-43-19-15-36(22-43)16-20-45(35(36)47)30-12-11-29(37)33(42-30)32(38)26-7-9-28(48-2)10-8-26;1-24-3-5-27(6-4-24)32(38)33-29(37)11-12-30(42-33)45-20-16-36(35(45)47)15-19-43(22-36)21-31(46)44-17-13-26(14-18-44)25-7-9-28(10-8-25)34(39)41-23-40-2/h2-6,9-12,20,23,28,39H,7-8,13-19,21-22,38H2,1H3,(H2,40,41,43);4-11,20,23-24,26,39H,12-19,21-22,38H2,1-3H3,(H2,40,41,43);3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41);3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41)/b2*39-33+;2*38-32+/t2*37-;2*36-/m0000/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 2633.22 g/mol, XLogP of 13.28, 37 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(6-cyclopropyloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(4-methylbenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide;4-[1-[2-[(5S)-2-[5-amino-6-(5-propan-2-yloxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 158422321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158422321 — identifiers, structure, computed properties (public domain)
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