4-[1-[2-[(5S)-2-[5-amino-6-(5,6-dimethoxypyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C36H42N10O4 — CID 154968052

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(5,6-dimethoxypyridine-2-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(OC)c(OC)n1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C36H42N10O4/c1-40-22-41-33(39)25-6-4-23(5-7-25)24-12-16-45(17-13-24)30(47)20-44-18-14-36(21-44)15-19-46(35(36)48)29-11-8-26(37)32(43-29)31(38)27-9-10-28(49-2)34(42-27)50-3/h4-12,22,38H,13-21,37H2,1-3H3,(H2,39,40,41)/b38-31+/t36-/m0/s1
InChIKeyGDWXDNZODNTKLR-COKJAZLRSA-N
MW678.80 g/mol
LogP2.60
Rot. Bonds10

About 4-[1-[2-[(5S)-2-[5-amino-6-(5,6-dimethoxypyridine-2-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-(5,6-dimethoxypyridine-2-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 154968052) has the molecular formula C36H42N10O4 and a molecular weight of 678.80 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(5,6-dimethoxypyridine-2-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-(5,6-dimethoxypyridine-2-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 CID154968052
Molecular FormulaC36H42N10O4
Molecular Weight678.80 g/mol
Exact Mass678.34
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(5,6-dimethoxypyridine-2-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(OC)c(OC)n1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C36H42N10O4/c1-40-22-41-33(39)25-6-4-23(5-7-25)24-12-16-45(17-13-24)30(47)20-44-18-14-36(21-44)15-19-46(35(36)48)29-11-8-26(37)32(43-29)31(38)27-9-10-28(49-2)34(42-27)50-3/h4-12,22,38H,13-21,37H2,1-3H3,(H2,39,40,41)/b38-31+/t36-/m0/s1
InChIKeyGDWXDNZODNTKLR-COKJAZLRSA-N
XLogP2.60
TPSA188.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.80
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(5,6-dimethoxypyridine-2-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-(5,6-dimethoxypyridine-2-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 154968052) is 4-[1-[2-[(5S)-2-[5-amino-6-(5,6-dimethoxypyridine-2-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-(5,6-dimethoxypyridine-2-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-(5,6-dimethoxypyridine-2-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(OC)c(OC)n1)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-(5,6-dimethoxypyridine-2-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 GDWXDNZODNTKLR-COKJAZLRSA-N. The full InChI is InChI=1S/C36H42N10O4/c1-40-22-41-33(39)25-6-4-23(5-7-25)24-12-16-45(17-13-24)30(47)20-44-18-14-36(21-44)15-19-46(35(36)48)29-11-8-26(37)32(43-29)31(38)27-9-10-28(49-2)34(42-27)50-3/h4-12,22,38H,13-21,37H2,1-3H3,(H2,39,40,41)/b38-31+/t36-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(5,6-dimethoxypyridine-2-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-(5,6-dimethoxypyridine-2-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 678.80 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(5,6-dimethoxypyridine-2-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 154968052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).