(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide

C38H40FN3O3 — CID 157278471

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(C)c(C)c1)[C@H](c1ccc(NC3CCCC3)cc1)N2C(=O)c1c(C)cccc1F
InChIInChI=1S/C38H40FN3O3/c1-23-12-15-30(20-25(23)3)41-37(43)32-22-27-21-31(45-4)18-19-34(27)42(38(44)35-24(2)8-7-11-33(35)39)36(32)26-13-16-29(17-14-26)40-28-9-5-6-10-28/h7-8,11-21,28,32,36,40H,5-6,9-10,22H2,1-4H3,(H,41,43)/t32-,36-/m0/s1
InChIKeyRESZRMFIYTXKHS-IKYOIFQTSA-N
MW605.75 g/mol
LogP8.31
Rot. Bonds7

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 157278471) has the molecular formula C38H40FN3O3 and a molecular weight of 605.75 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID157278471
Molecular FormulaC38H40FN3O3
Molecular Weight605.75 g/mol
Exact Mass605.31
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(C)c(C)c1)[C@H](c1ccc(NC3CCCC3)cc1)N2C(=O)c1c(C)cccc1F
InChIInChI=1S/C38H40FN3O3/c1-23-12-15-30(20-25(23)3)41-37(43)32-22-27-21-31(45-4)18-19-34(27)42(38(44)35-24(2)8-7-11-33(35)39)36(32)26-13-16-29(17-14-26)40-28-9-5-6-10-28/h7-8,11-21,28,32,36,40H,5-6,9-10,22H2,1-4H3,(H,41,43)/t32-,36-/m0/s1
InChIKeyRESZRMFIYTXKHS-IKYOIFQTSA-N
XLogP8.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide with MolForge

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Related Compounds

Slx-4090
CID 53497429
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4-(18F)fluoro-N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl](18F)benzamide
CID 11582219
4-fluoro-N-[2-[4-(7-(111C)methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]benzamide
CID 11618364
(3-Methoxy-phenyl)-((2R,4S)-2-methyl-4-phenylamino-3,4-dihydro-2H-quinolin-1-yl)-methanone
CID 1102972
2-[4-(6-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide
CID 10435973
N-[4-(3,4-Dihydro-2H-quinoline-1-carbonyl)-phenyl]-3-methoxy-benzamide
CID 10548204
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)-2-naphthamide
CID 44406687
Benzamide, 4-fluoro-N-(2-(4-(7-methoxy-1-naphthalenyl)-1-piperazinyl)ethyl)-, hydrochloride (1:?)
CID 131905
N-(Butan-2-YL)-2,3-bis(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 9551208
N-[4-[(4aR)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11166673
N-[4-[2-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]cyclohexyl]naphthalene-2-carboxamide
CID 11191200

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide (CID 157278471) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(C)c(C)c1)[C@H](c1ccc(NC3CCCC3)cc1)N2C(=O)c1c(C)cccc1F.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is RESZRMFIYTXKHS-IKYOIFQTSA-N. The full InChI is InChI=1S/C38H40FN3O3/c1-23-12-15-30(20-25(23)3)41-37(43)32-22-27-21-31(45-4)18-19-34(27)42(38(44)35-24(2)8-7-11-33(35)39)36(32)26-13-16-29(17-14-26)40-28-9-5-6-10-28/h7-8,11-21,28,32,36,40H,5-6,9-10,22H2,1-4H3,(H,41,43)/t32-,36-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 605.75 g/mol, XLogP of 8.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 157278471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).