(8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide

C17H21N5O3 — CID 18447946

IUPAC(8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide
SMILES[H]/N=C(/c1ccc(N2C(=O)N3CCCC[C@]3(C(N)=O)C2=O)cc1)N(C)C
InChIInChI=1S/C17H21N5O3/c1-20(2)13(18)11-5-7-12(8-6-11)22-15(24)17(14(19)23)9-3-4-10-21(17)16(22)25/h5-8,18H,3-4,9-10H2,1-2H3,(H2,19,23)/b18-13-/t17-/m0/s1
InChIKeyRAAVETWIFRGZIZ-XIDKLXSXSA-N
MW343.39 g/mol
LogP0.75
Rot. Bonds3

About (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide

(8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide (PubChem CID 18447946) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide.

Molecular Properties

Compound Name(8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide
PubChem CID18447946
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide
SMILES[H]/N=C(/c1ccc(N2C(=O)N3CCCC[C@]3(C(N)=O)C2=O)cc1)N(C)C
InChIInChI=1S/C17H21N5O3/c1-20(2)13(18)11-5-7-12(8-6-11)22-15(24)17(14(19)23)9-3-4-10-21(17)16(22)25/h5-8,18H,3-4,9-10H2,1-2H3,(H2,19,23)/b18-13-/t17-/m0/s1
InChIKeyRAAVETWIFRGZIZ-XIDKLXSXSA-N
XLogP0.75
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide?
The IUPAC name of (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide (CID 18447946) is (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide.
What is the SMILES notation for (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide?
The canonical SMILES for (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide is [H]/N=C(/c1ccc(N2C(=O)N3CCCC[C@]3(C(N)=O)C2=O)cc1)N(C)C.
What is the InChIKey of (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide?
The InChIKey is RAAVETWIFRGZIZ-XIDKLXSXSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-20(2)13(18)11-5-7-12(8-6-11)22-15(24)17(14(19)23)9-3-4-10-21(17)16(22)25/h5-8,18H,3-4,9-10H2,1-2H3,(H2,19,23)/b18-13-/t17-/m0/s1.
What are the key properties of (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide?
(8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide is sourced from PubChem (CID 18447946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).