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

C23H34N2O3 — CID 91925347

IUPAC(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]23CCCC[C@H]2N(CCC(C)C)C(=O)CC3)cc1
InChIInChI=1S/C23H34N2O3/c1-17(2)12-15-25-20-6-4-5-13-23(20,14-11-21(25)26)22(27)24-16-18-7-9-19(28-3)10-8-18/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,24,27)/t20-,23-/m1/s1
InChIKeyTTXMSHIBLAZMDG-NFBKMPQASA-N
MW386.54 g/mol
LogP3.91
Rot. Bonds7

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

(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925347) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
PubChem CID91925347
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]23CCCC[C@H]2N(CCC(C)C)C(=O)CC3)cc1
InChIInChI=1S/C23H34N2O3/c1-17(2)12-15-25-20-6-4-5-13-23(20,14-11-21(25)26)22(27)24-16-18-7-9-19(28-3)10-8-18/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,24,27)/t20-,23-/m1/s1
InChIKeyTTXMSHIBLAZMDG-NFBKMPQASA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (CID 91925347) is (4aR,8aR)-N-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is COc1ccc(CNC(=O)[C@@]23CCCC[C@H]2N(CCC(C)C)C(=O)CC3)cc1.
What is the InChIKey of (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The InChIKey is TTXMSHIBLAZMDG-NFBKMPQASA-N. The full InChI is InChI=1S/C23H34N2O3/c1-17(2)12-15-25-20-6-4-5-13-23(20,14-11-21(25)26)22(27)24-16-18-7-9-19(28-3)10-8-18/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,24,27)/t20-,23-/m1/s1.
What are the key properties of (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).