N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide

C31H33N3O2 — CID 57191824

IUPACN-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide
SMILESCCCCC(=O)N(Cc1ccccc1)c1cccc2c1N(C(=O)CCc1ccc(C#N)cc1)CCC2
InChIInChI=1S/C31H33N3O2/c1-2-3-14-29(35)34(23-26-9-5-4-6-10-26)28-13-7-11-27-12-8-21-33(31(27)28)30(36)20-19-24-15-17-25(22-32)18-16-24/h4-7,9-11,13,15-18H,2-3,8,12,14,19-21,23H2,1H3
InChIKeyBFQFGTNQOFFKEQ-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.19
Rot. Bonds9

About N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide

N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide (PubChem CID 57191824) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide
PubChem CID57191824
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC NameN-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide
SMILESCCCCC(=O)N(Cc1ccccc1)c1cccc2c1N(C(=O)CCc1ccc(C#N)cc1)CCC2
InChIInChI=1S/C31H33N3O2/c1-2-3-14-29(35)34(23-26-9-5-4-6-10-26)28-13-7-11-27-12-8-21-33(31(27)28)30(36)20-19-24-15-17-25(22-32)18-16-24/h4-7,9-11,13,15-18H,2-3,8,12,14,19-21,23H2,1H3
InChIKeyBFQFGTNQOFFKEQ-UHFFFAOYSA-N
XLogP6.19
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]pentanamide
CID 18366894
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile
CID 15410779
ethyl N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylnaphthalen-1-yl)carbamate
CID 139911330
ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
CID 18367191
N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]cyclopropanesulfonamide
CID 18366918
1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 60704653
3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 18367176
1-ethyl-3-[3-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzimidazol-2-one
CID 55480391
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-cyano-N-[2-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55632490
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-phenylethylamino)propan-1-one
CID 109024285

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide?
The IUPAC name of N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide (CID 57191824) is N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide.
What is the SMILES notation for N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide?
The canonical SMILES for N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide is CCCCC(=O)N(Cc1ccccc1)c1cccc2c1N(C(=O)CCc1ccc(C#N)cc1)CCC2.
What is the InChIKey of N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide?
The InChIKey is BFQFGTNQOFFKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-2-3-14-29(35)34(23-26-9-5-4-6-10-26)28-13-7-11-27-12-8-21-33(31(27)28)30(36)20-19-24-15-17-25(22-32)18-16-24/h4-7,9-11,13,15-18H,2-3,8,12,14,19-21,23H2,1H3.
What are the key properties of N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide?
N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide has a molecular weight of 479.62 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-8-yl]pentanamide is sourced from PubChem (CID 57191824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).