4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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

C36H42N10O3 — CID 154586838

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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
SMILES[H]/N=C(\c1ccc(OCC)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/C36H42N10O3/c1-3-49-30-11-8-27(20-41-30)32(38)33-28(37)9-10-29(43-33)46-19-15-36(35(46)48)14-18-44(22-36)21-31(47)45-16-12-25(13-17-45)24-4-6-26(7-5-24)34(39)42-23-40-2/h4-12,20,23,38H,3,13-19,21-22,37H2,1-2H3,(H2,39,40,42)/b38-32+/t36-/m0/s1
InChIKeyWXVKLHZVZUZPTN-GAOKWTDYSA-N
MW662.80 g/mol
LogP2.98
Rot. Bonds10

About 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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-(6-ethoxypyridine-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 (PubChem CID 154586838) has the molecular formula C36H42N10O3 and a molecular weight of 662.80 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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
PubChem CID154586838
Molecular FormulaC36H42N10O3
Molecular Weight662.80 g/mol
Exact Mass662.34
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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
SMILES[H]/N=C(\c1ccc(OCC)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/C36H42N10O3/c1-3-49-30-11-8-27(20-41-30)32(38)33-28(37)9-10-29(43-33)46-19-15-36(35(46)48)14-18-44(22-36)21-31(47)45-16-12-25(13-17-45)24-4-6-26(7-5-24)34(39)42-23-40-2/h4-12,20,23,38H,3,13-19,21-22,37H2,1-2H3,(H2,39,40,42)/b38-32+/t36-/m0/s1
InChIKeyWXVKLHZVZUZPTN-GAOKWTDYSA-N
XLogP2.98
TPSA179.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.80
LogP ≤ 52.98
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'}

Analyze 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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 with MolForge

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Related Compounds

6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
CID 42628078
4-(cyclohexylmethyl)-6-(6-methoxypyridin-3-yl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45267764
2-(4-(cyclohexylmethyl)-6-(6-methoxypyridin-3-yl)-3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-2-ylamino)-N,N-dimethylacetamide
CID 45268652
4-(cyclohexylmethyl)-6-(6-methoxypyridin-3-yl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45269493
1-(5,6-Bis(4-ethoxyphenyl)pyrazin-2-yl)-4-(ethylamino)piperidine-4-carboxamide
CID 44576660
6-(6-Methoxy-3-pyridinyl)-2-(2-morpholin-4-ium-4-ylethylamino)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3-one
CID 72199963
2-[2-(6-methoxy-2-pyridinyl)-4-[4-(2-piperidin-1-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 90370338
2-[2-(6-methoxy-2-pyridinyl)-4-[4-(2-morpholin-4-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 90370458
US10934304, Example 21
CID 145165621
US10934304, Example 82
CID 146412187
US10934304, Example 20
CID 147296563
US10934304, Example 77
CID 147555047

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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?
The IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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 (CID 154586838) is 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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.
What is the SMILES notation for 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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?
The canonical SMILES for 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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 is [H]/N=C(\c1ccc(OCC)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-ethoxypyridine-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?
The InChIKey is WXVKLHZVZUZPTN-GAOKWTDYSA-N. The full InChI is InChI=1S/C36H42N10O3/c1-3-49-30-11-8-27(20-41-30)32(38)33-28(37)9-10-29(43-33)46-19-15-36(35(46)48)14-18-44(22-36)21-31(47)45-16-12-25(13-17-45)24-4-6-26(7-5-24)34(39)42-23-40-2/h4-12,20,23,38H,3,13-19,21-22,37H2,1-2H3,(H2,39,40,42)/b38-32+/t36-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(6-ethoxypyridine-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-(6-ethoxypyridine-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 has a molecular weight of 662.80 g/mol, XLogP of 2.98, 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-ethoxypyridine-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 is sourced from PubChem (CID 154586838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).