(4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide

C19H30N4O2 — CID 91925233

IUPAC(4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCC(C)CCN1C(=O)CC[C@@]2(C(=O)NCc3ncc[nH]3)CCCC[C@H]12
InChIInChI=1S/C19H30N4O2/c1-14(2)7-12-23-15-5-3-4-8-19(15,9-6-17(23)24)18(25)22-13-16-20-10-11-21-16/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,20,21)(H,22,25)/t15-,19-/m0/s1
InChIKeyNSDIQTLPJRYAIF-KXBFYZLASA-N
MW346.48 g/mol
LogP2.62
Rot. Bonds6

About (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide

(4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925233) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
PubChem CID91925233
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCC(C)CCN1C(=O)CC[C@@]2(C(=O)NCc3ncc[nH]3)CCCC[C@H]12
InChIInChI=1S/C19H30N4O2/c1-14(2)7-12-23-15-5-3-4-8-19(15,9-6-17(23)24)18(25)22-13-16-20-10-11-21-16/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,20,21)(H,22,25)/t15-,19-/m0/s1
InChIKeyNSDIQTLPJRYAIF-KXBFYZLASA-N
XLogP2.62
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (CID 91925233) is (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is CC(C)CCN1C(=O)CC[C@@]2(C(=O)NCc3ncc[nH]3)CCCC[C@H]12.
What is the InChIKey of (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The InChIKey is NSDIQTLPJRYAIF-KXBFYZLASA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)7-12-23-15-5-3-4-8-19(15,9-6-17(23)24)18(25)22-13-16-20-10-11-21-16/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,20,21)(H,22,25)/t15-,19-/m0/s1.
What are the key properties of (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
(4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-(1H-imidazol-2-ylmethyl)-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).