N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

C26H35N3O2 — CID 66795023

IUPACN-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESCN(Cc1cccc2ccccc12)C(=O)CCCNC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C26H35N3O2/c1-28(19-22-12-6-11-20-9-2-4-14-23(20)22)25(30)16-7-17-27-26(31)29-18-8-13-21-10-3-5-15-24(21)29/h2,4,6,9,11-12,14,21,24H,3,5,7-8,10,13,15-19H2,1H3,(H,27,31)
InChIKeyUMNPSYKABULCPL-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.94
Rot. Bonds6

About N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (PubChem CID 66795023) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
PubChem CID66795023
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESCN(Cc1cccc2ccccc12)C(=O)CCCNC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C26H35N3O2/c1-28(19-22-12-6-11-20-9-2-4-14-23(20)22)25(30)16-7-17-27-26(31)29-18-8-13-21-10-3-5-15-24(21)29/h2,4,6,9,11-12,14,21,24H,3,5,7-8,10,13,15-19H2,1H3,(H,27,31)
InChIKeyUMNPSYKABULCPL-UHFFFAOYSA-N
XLogP4.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-5-oxopentanamide
CID 66794984
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide
CID 66802286
N-[3-[methyl(naphthalen-1-ylmethyl)amino]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123856748
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
2-cyclohexyl-N-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxamide
CID 71938767
4-hydroxy-N-methyl-N-(naphthalen-1-ylmethyl)butanamide
CID 115163076
4-[(2-naphthalen-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021478
5-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylpentanoic acid
CID 104686548
N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46429667
N-benzyl-3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-methylpropanamide
CID 84562999
N-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599238
propan-2-yl 3-[[methyl(naphthalen-1-ylmethyl)carbamoyl]amino]propanoate
CID 87002837

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (CID 66795023) is N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is CN(Cc1cccc2ccccc12)C(=O)CCCNC(=O)N1CCCC2CCCCC21.
What is the InChIKey of N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The InChIKey is UMNPSYKABULCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-28(19-22-12-6-11-20-9-2-4-14-23(20)22)25(30)16-7-17-27-26(31)29-18-8-13-21-10-3-5-15-24(21)29/h2,4,6,9,11-12,14,21,24H,3,5,7-8,10,13,15-19H2,1H3,(H,27,31).
What are the key properties of N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 66795023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).