(8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide

C17H23N5O2 — CID 18447922

IUPAC(8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
SMILES[H]/N=C(/c1ccc(N2C[C@@]3(C(N)=O)CCCCN3C2=O)cc1)N(C)C
InChIInChI=1S/C17H23N5O2/c1-20(2)14(18)12-5-7-13(8-6-12)21-11-17(15(19)23)9-3-4-10-22(17)16(21)24/h5-8,18H,3-4,9-11H2,1-2H3,(H2,19,23)/b18-14-/t17-/m1/s1
InChIKeyMIYQOXOZGXNAQC-OLCHLOJWSA-N
MW329.40 g/mol
LogP1.22
Rot. Bonds3

About (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide

(8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide (PubChem CID 18447922) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide.

Molecular Properties

Compound Name(8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
PubChem CID18447922
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
SMILES[H]/N=C(/c1ccc(N2C[C@@]3(C(N)=O)CCCCN3C2=O)cc1)N(C)C
InChIInChI=1S/C17H23N5O2/c1-20(2)14(18)12-5-7-13(8-6-12)21-11-17(15(19)23)9-3-4-10-22(17)16(21)24/h5-8,18H,3-4,9-11H2,1-2H3,(H2,19,23)/b18-14-/t17-/m1/s1
InChIKeyMIYQOXOZGXNAQC-OLCHLOJWSA-N
XLogP1.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide?
The IUPAC name of (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide (CID 18447922) is (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide.
What is the SMILES notation for (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide?
The canonical SMILES for (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide is [H]/N=C(/c1ccc(N2C[C@@]3(C(N)=O)CCCCN3C2=O)cc1)N(C)C.
What is the InChIKey of (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide?
The InChIKey is MIYQOXOZGXNAQC-OLCHLOJWSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-20(2)14(18)12-5-7-13(8-6-12)21-11-17(15(19)23)9-3-4-10-22(17)16(21)24/h5-8,18H,3-4,9-11H2,1-2H3,(H2,19,23)/b18-14-/t17-/m1/s1.
What are the key properties of (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide?
(8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide is sourced from PubChem (CID 18447922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).