6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide

C25H32N2O2 — CID 142924994

IUPAC6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
SMILESCC(C)CNC(=O)c1ccc2cc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)ccc2c1
InChIInChI=1S/C25H32N2O2/c1-17(2)16-26-24(28)21-11-9-20-15-22(12-10-19(20)14-21)25(29)27-13-5-7-18-6-3-4-8-23(18)27/h9-12,14-15,17-18,23H,3-8,13,16H2,1-2H3,(H,26,28)/t18-,23+/m1/s1
InChIKeyCAXLEPMFLCYDAB-JPYJTQIMSA-N
MW392.54 g/mol
LogP5.02
Rot. Bonds4

About 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide

6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide (PubChem CID 142924994) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
PubChem CID142924994
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
SMILESCC(C)CNC(=O)c1ccc2cc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)ccc2c1
InChIInChI=1S/C25H32N2O2/c1-17(2)16-26-24(28)21-11-9-20-15-22(12-10-19(20)14-21)25(29)27-13-5-7-18-6-3-4-8-23(18)27/h9-12,14-15,17-18,23H,3-8,13,16H2,1-2H3,(H,26,28)/t18-,23+/m1/s1
InChIKeyCAXLEPMFLCYDAB-JPYJTQIMSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide?
The IUPAC name of 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide (CID 142924994) is 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide.
What is the SMILES notation for 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide?
The canonical SMILES for 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide is CC(C)CNC(=O)c1ccc2cc(C(=O)N3CCC[C@H]4CCCC[C@@H]43)ccc2c1.
What is the InChIKey of 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide?
The InChIKey is CAXLEPMFLCYDAB-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-17(2)16-26-24(28)21-11-9-20-15-22(12-10-19(20)14-21)25(29)27-13-5-7-18-6-3-4-8-23(18)27/h9-12,14-15,17-18,23H,3-8,13,16H2,1-2H3,(H,26,28)/t18-,23+/m1/s1.
What are the key properties of 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide?
6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-methylpropyl)naphthalene-2-carboxamide is sourced from PubChem (CID 142924994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).