(8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide

C20H26N6O2 — CID 18447942

IUPAC(8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(N2CN3CCCC[C@]3(C(N)=O)C2=O)cc1
InChIInChI=1S/C20H26N6O2/c1-23(2)13-17-22-10-12-25(17)15-5-7-16(8-6-15)26-14-24-11-4-3-9-20(24,18(21)27)19(26)28/h5-8,10,12H,3-4,9,11,13-14H2,1-2H3,(H2,21,27)/t20-/m0/s1
InChIKeyFZFWAWGMGUPIIS-FQEVSTJZSA-N
MW382.47 g/mol
LogP0.95
Rot. Bonds5

About (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide

(8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide (PubChem CID 18447942) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide.

Molecular Properties

Compound Name(8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide
PubChem CID18447942
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(N2CN3CCCC[C@]3(C(N)=O)C2=O)cc1
InChIInChI=1S/C20H26N6O2/c1-23(2)13-17-22-10-12-25(17)15-5-7-16(8-6-15)26-14-24-11-4-3-9-20(24,18(21)27)19(26)28/h5-8,10,12H,3-4,9,11,13-14H2,1-2H3,(H2,21,27)/t20-/m0/s1
InChIKeyFZFWAWGMGUPIIS-FQEVSTJZSA-N
XLogP0.95
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide?
The IUPAC name of (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide (CID 18447942) is (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide.
What is the SMILES notation for (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide?
The canonical SMILES for (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide is CN(C)Cc1nccn1-c1ccc(N2CN3CCCC[C@]3(C(N)=O)C2=O)cc1.
What is the InChIKey of (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide?
The InChIKey is FZFWAWGMGUPIIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-23(2)13-17-22-10-12-25(17)15-5-7-16(8-6-15)26-14-24-11-4-3-9-20(24,18(21)27)19(26)28/h5-8,10,12H,3-4,9,11,13-14H2,1-2H3,(H2,21,27)/t20-/m0/s1.
What are the key properties of (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide?
(8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-1-oxo-5,6,7,8-tetrahydro-3H-imidazo[1,5-a]pyridine-8a-carboxamide is sourced from PubChem (CID 18447942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).