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

C23H34N2O2 — CID 91912818

IUPAC(4aR,8aR)-N-benzyl-N-methyl-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)N(C)Cc3ccccc3)CCCC[C@@H]12
InChIInChI=1S/C23H34N2O2/c1-18(2)13-16-25-20-11-7-8-14-23(20,15-12-21(25)26)22(27)24(3)17-19-9-5-4-6-10-19/h4-6,9-10,18,20H,7-8,11-17H2,1-3H3/t20-,23-/m1/s1
InChIKeyTXBYROCUQPAFQZ-NFBKMPQASA-N
MW370.54 g/mol
LogP4.24
Rot. Bonds6

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

(4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (PubChem CID 91912818) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
PubChem CID91912818
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name(4aR,8aR)-N-benzyl-N-methyl-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)N(C)Cc3ccccc3)CCCC[C@@H]12
InChIInChI=1S/C23H34N2O2/c1-18(2)13-16-25-20-11-7-8-14-23(20,15-12-21(25)26)22(27)24(3)17-19-9-5-4-6-10-19/h4-6,9-10,18,20H,7-8,11-17H2,1-3H3/t20-,23-/m1/s1
InChIKeyTXBYROCUQPAFQZ-NFBKMPQASA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of (4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (CID 91912818) is (4aR,8aR)-N-benzyl-N-methyl-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-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-N-benzyl-N-methyl-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)N(C)Cc3ccccc3)CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The InChIKey is TXBYROCUQPAFQZ-NFBKMPQASA-N. The full InChI is InChI=1S/C23H34N2O2/c1-18(2)13-16-25-20-11-7-8-14-23(20,15-12-21(25)26)22(27)24(3)17-19-9-5-4-6-10-19/h4-6,9-10,18,20H,7-8,11-17H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of (4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
(4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-benzyl-N-methyl-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91912818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).