(8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide

C20H27N5O4S — CID 173179657

IUPAC(8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide
SMILESCS(=O)(=O)N=C(c1ccc(N2C(=O)N3CCCC[C@@H]3C2C(N)=O)cc1)N1CCCC1
InChIInChI=1S/C20H27N5O4S/c1-30(28,29)22-19(23-11-4-5-12-23)14-7-9-15(10-8-14)25-17(18(21)26)16-6-2-3-13-24(16)20(25)27/h7-10,16-17H,2-6,11-13H2,1H3,(H2,21,26)/t16-,17?/m1/s1
InChIKeyLWLDAMUPIBRRAV-TZHYSIJRSA-N
MW433.53 g/mol
LogP1.14
Rot. Bonds4

About (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide

(8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide (PubChem CID 173179657) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide.

Molecular Properties

Compound Name(8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide
PubChem CID173179657
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name(8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide
SMILESCS(=O)(=O)N=C(c1ccc(N2C(=O)N3CCCC[C@@H]3C2C(N)=O)cc1)N1CCCC1
InChIInChI=1S/C20H27N5O4S/c1-30(28,29)22-19(23-11-4-5-12-23)14-7-9-15(10-8-14)25-17(18(21)26)16-6-2-3-13-24(16)20(25)27/h7-10,16-17H,2-6,11-13H2,1H3,(H2,21,26)/t16-,17?/m1/s1
InChIKeyLWLDAMUPIBRRAV-TZHYSIJRSA-N
XLogP1.14
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide?
The IUPAC name of (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide (CID 173179657) is (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide.
What is the SMILES notation for (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide?
The canonical SMILES for (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide is CS(=O)(=O)N=C(c1ccc(N2C(=O)N3CCCC[C@@H]3C2C(N)=O)cc1)N1CCCC1.
What is the InChIKey of (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide?
The InChIKey is LWLDAMUPIBRRAV-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-30(28,29)22-19(23-11-4-5-12-23)14-7-9-15(10-8-14)25-17(18(21)26)16-6-2-3-13-24(16)20(25)27/h7-10,16-17H,2-6,11-13H2,1H3,(H2,21,26)/t16-,17?/m1/s1.
What are the key properties of (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide?
(8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide is sourced from PubChem (CID 173179657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).