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

C36H41N9O3 — CID 154586757

IUPAC4-[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
SMILES[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
InChIInChI=1S/C36H41N9O3/c1-40-23-41-34(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/h3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41)/b38-32+/t36-/m0/s1
InChIKeyKGSCRPBSCGCLFI-GAOKWTDYSA-N
MW647.78 g/mol
LogP3.20
Rot. Bonds9

About 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-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 154586757) has the molecular formula C36H41N9O3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID154586757
Molecular FormulaC36H41N9O3
Molecular Weight647.78 g/mol
Exact Mass647.33
IUPAC Name4-[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
SMILES[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
InChIInChI=1S/C36H41N9O3/c1-40-23-41-34(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/h3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41)/b38-32+/t36-/m0/s1
InChIKeyKGSCRPBSCGCLFI-GAOKWTDYSA-N
XLogP3.20
TPSA166.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 154586757) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [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.
What is the InChIKey of 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?
The InChIKey is KGSCRPBSCGCLFI-GAOKWTDYSA-N. The full InChI is InChI=1S/C36H41N9O3/c1-40-23-41-34(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/h3-13,23,38H,14-22,37H2,1-2H3,(H2,39,40,41)/b38-32+/t36-/m0/s1.
What are the key properties of 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-methoxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 647.78 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154586757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).