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

C22H23ClN4O3 — CID 7050275

IUPACN-[(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
SMILESCC(C)c1ccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)cc1
InChIInChI=1S/C22H23ClN4O3/c1-13(2)14-3-5-17(6-4-14)27-21(29)18-12-16(8-10-26(18)22(27)30)25-20(28)15-7-9-24-19(23)11-15/h3-7,9,11,13,16,18H,8,10,12H2,1-2H3,(H,25,28)/t16-,18-/m0/s1
InChIKeyCDYQCTHDLACWQT-WMZOPIPTSA-N
MW426.90 g/mol
LogP3.59
Rot. Bonds4

About 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

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 (PubChem CID 7050275) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID7050275
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-[(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
SMILESCC(C)c1ccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)cc1
InChIInChI=1S/C22H23ClN4O3/c1-13(2)14-3-5-17(6-4-14)27-21(29)18-12-16(8-10-26(18)22(27)30)25-20(28)15-7-9-24-19(23)11-15/h3-7,9,11,13,16,18H,8,10,12H2,1-2H3,(H,25,28)/t16-,18-/m0/s1
InChIKeyCDYQCTHDLACWQT-WMZOPIPTSA-N
XLogP3.59
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is CDYQCTHDLACWQT-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-13(2)14-3-5-17(6-4-14)27-21(29)18-12-16(8-10-26(18)22(27)30)25-20(28)15-7-9-24-19(23)11-15/h3-7,9,11,13,16,18H,8,10,12H2,1-2H3,(H,25,28)/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.90 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7050275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).