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

C18H30N2O2 — CID 91925352

IUPAC(4aR,8aR)-N-cyclopropyl-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)NC3CC3)CCCC[C@@H]12
InChIInChI=1S/C18H30N2O2/c1-13(2)9-12-20-15-5-3-4-10-18(15,11-8-16(20)21)17(22)19-14-6-7-14/h13-15H,3-12H2,1-2H3,(H,19,22)/t15-,18-/m1/s1
InChIKeyIQRIDZBRTVTOKE-CRAIPNDOSA-N
MW306.45 g/mol
LogP2.86
Rot. Bonds5

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

(4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925352) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
PubChem CID91925352
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name(4aR,8aR)-N-cyclopropyl-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)NC3CC3)CCCC[C@@H]12
InChIInChI=1S/C18H30N2O2/c1-13(2)9-12-20-15-5-3-4-10-18(15,11-8-16(20)21)17(22)19-14-6-7-14/h13-15H,3-12H2,1-2H3,(H,19,22)/t15-,18-/m1/s1
InChIKeyIQRIDZBRTVTOKE-CRAIPNDOSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of (4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (CID 91925352) is (4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-N-cyclopropyl-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)NC3CC3)CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The InChIKey is IQRIDZBRTVTOKE-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-13(2)9-12-20-15-5-3-4-10-18(15,11-8-16(20)21)17(22)19-14-6-7-14/h13-15H,3-12H2,1-2H3,(H,19,22)/t15-,18-/m1/s1.
What are the key properties of (4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
(4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide has a molecular weight of 306.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-cyclopropyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).