N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide

C21H21ClN4O5 — CID 7050279

IUPACN-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide
SMILESCOc1cc(OC)cc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)c1
InChIInChI=1S/C21H21ClN4O5/c1-30-15-9-14(10-16(11-15)31-2)26-20(28)17-8-13(4-6-25(17)21(26)29)24-19(27)12-3-5-23-18(22)7-12/h3,5,7,9-11,13,17H,4,6,8H2,1-2H3,(H,24,27)/t13-,17-/m0/s1
InChIKeyOYCJAAGUMJYSMT-GUYCJALGSA-N
MW444.88 g/mol
LogP2.48
Rot. Bonds5

About N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide

N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide (PubChem CID 7050279) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide
PubChem CID7050279
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC NameN-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide
SMILESCOc1cc(OC)cc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)c1
InChIInChI=1S/C21H21ClN4O5/c1-30-15-9-14(10-16(11-15)31-2)26-20(28)17-8-13(4-6-25(17)21(26)29)24-19(27)12-3-5-23-18(22)7-12/h3,5,7,9-11,13,17H,4,6,8H2,1-2H3,(H,24,27)/t13-,17-/m0/s1
InChIKeyOYCJAAGUMJYSMT-GUYCJALGSA-N
XLogP2.48
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[(7S,8aR)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide
CID 162807827
2-chloro-N-[2-(3-methoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
CID 3782760
N-[(7S,8aS)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide
CID 7050275
1-[2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 3578583
N-[(7S,8aR)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
CID 163072708
3-chloro-4-fluoro-N-[2-(3-methylsulfanylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]benzamide
CID 3362296
N-[2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]pyrazine-2-carboxamide
CID 3859825
N-[(7S,8aS)-2-(5-chloro-2-methoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]furan-2-carboxamide
CID 7051204
3-[(2-chloropyridine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103932881
N-[2-(3,4-dichlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]cyclopentanecarboxamide
CID 74509211
N-(2-methyl-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-8-yl)pyridine-4-carboxamide
CID 3749820
1-acetyl-N-[(7S,8aS)-2-(4-chlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]piperidine-4-carboxamide
CID 7050303

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide?
The IUPAC name of N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide (CID 7050279) is N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide?
The canonical SMILES for N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide is COc1cc(OC)cc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)c1.
What is the InChIKey of N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide?
The InChIKey is OYCJAAGUMJYSMT-GUYCJALGSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-30-15-9-14(10-16(11-15)31-2)26-20(28)17-8-13(4-6-25(17)21(26)29)24-19(27)12-3-5-23-18(22)7-12/h3,5,7,9-11,13,17H,4,6,8H2,1-2H3,(H,24,27)/t13-,17-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide?
N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 7050279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).