4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C37H46N10O3 — CID 154586810

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-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(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCC(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C37H46N10O3/c1-24(2)50-31-11-8-28(20-42-31)33(39)34-29(38)9-10-30(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/h4-11,20,23-24,26,39H,12-19,21-22,38H2,1-3H3,(H2,40,41,43)/b39-33+/t37-/m0/s1
InChIKeyZESDMOWBMCTOGD-PDLIPREDSA-N
MW678.84 g/mol
LogP3.46
Rot. Bonds10

About 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-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-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 154586810) has the molecular formula C37H46N10O3 and a molecular weight of 678.84 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID154586810
Molecular FormulaC37H46N10O3
Molecular Weight678.84 g/mol
Exact Mass678.38
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-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(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCC(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C37H46N10O3/c1-24(2)50-31-11-8-28(20-42-31)33(39)34-29(38)9-10-30(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/h4-11,20,23-24,26,39H,12-19,21-22,38H2,1-3H3,(H2,40,41,43)/b39-33+/t37-/m0/s1
InChIKeyZESDMOWBMCTOGD-PDLIPREDSA-N
XLogP3.46
TPSA179.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.84
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(6-propan-2-yloxypyridine-3-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-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 154586810) is 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-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-propan-2-yloxypyridine-3-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-propan-2-yloxypyridine-3-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(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCC(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-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperidin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is ZESDMOWBMCTOGD-PDLIPREDSA-N. The full InChI is InChI=1S/C37H46N10O3/c1-24(2)50-31-11-8-28(20-42-31)33(39)34-29(38)9-10-30(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/h4-11,20,23-24,26,39H,12-19,21-22,38H2,1-3H3,(H2,40,41,43)/b39-33+/t37-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-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-propan-2-yloxypyridine-3-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 678.84 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-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 154586810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).