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

C28H31N3O2 — CID 58707655

IUPAC4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide
SMILESO=C(NCCc1ccccn1)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12
InChIInChI=1S/C28H31N3O2/c32-27(30-18-16-21-10-5-6-17-29-21)24-14-15-25(23-12-3-2-11-22(23)24)28(33)31-19-7-9-20-8-1-4-13-26(20)31/h2-3,5-6,10-12,14-15,17,20,26H,1,4,7-9,13,16,18-19H2,(H,30,32)/t20-,26-/m0/s1
InChIKeyWGQOFPKYOMUGOB-FNZWTVRRSA-N
MW441.58 g/mol
LogP5.00
Rot. Bonds5

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

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide (PubChem CID 58707655) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide
PubChem CID58707655
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide
SMILESO=C(NCCc1ccccn1)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12
InChIInChI=1S/C28H31N3O2/c32-27(30-18-16-21-10-5-6-17-29-21)24-14-15-25(23-12-3-2-11-22(23)24)28(33)31-19-7-9-20-8-1-4-13-26(20)31/h2-3,5-6,10-12,14-15,17,20,26H,1,4,7-9,13,16,18-19H2,(H,30,32)/t20-,26-/m0/s1
InChIKeyWGQOFPKYOMUGOB-FNZWTVRRSA-N
XLogP5.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide with MolForge

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Related Compounds

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 58707663
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide
CID 58708067
1-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185230
2-(2-pyridin-2-ylethylcarbamoyl)benzoic acid
CID 43396615
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone
CID 11717052
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 97213186
(2-cyclopentylpyrrolidin-1-yl)-[2-(ethylamino)-3-pyridinyl]methanone
CID 62181418
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-pyridin-2-yl-1H-pyridin-2-one
CID 94824320
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-6-pyridin-2-yl-1H-pyridin-2-one
CID 47780747
1-methyl-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
CID 29353033
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 142925398

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide?
The IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide (CID 58707655) is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide.
What is the SMILES notation for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide?
The canonical SMILES for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide is O=C(NCCc1ccccn1)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12.
What is the InChIKey of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide?
The InChIKey is WGQOFPKYOMUGOB-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H31N3O2/c32-27(30-18-16-21-10-5-6-17-29-21)24-14-15-25(23-12-3-2-11-22(23)24)28(33)31-19-7-9-20-8-1-4-13-26(20)31/h2-3,5-6,10-12,14-15,17,20,26H,1,4,7-9,13,16,18-19H2,(H,30,32)/t20-,26-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide?
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 58707655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).