3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide

C31H30FN3O2 — CID 11712984

IUPAC3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide
SMILESCCN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1)C(C)=O
InChIInChI=1S/C31H30FN3O2/c1-3-35(20(2)36)19-26-28(31(37)34-29(22-16-17-22)23-12-9-13-24(32)18-23)25-14-7-8-15-27(25)33-30(26)21-10-5-4-6-11-21/h4-15,18,22,29H,3,16-17,19H2,1-2H3,(H,34,37)/t29-/m0/s1
InChIKeyDTITUPOJKWGVCV-LJAQVGFWSA-N
MW495.60 g/mol
LogP6.29
Rot. Bonds8

About 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide

3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 11712984) has the molecular formula C31H30FN3O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide
PubChem CID11712984
Molecular FormulaC31H30FN3O2
Molecular Weight495.60 g/mol
Exact Mass495.23
IUPAC Name3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide
SMILESCCN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1)C(C)=O
InChIInChI=1S/C31H30FN3O2/c1-3-35(20(2)36)19-26-28(31(37)34-29(22-16-17-22)23-12-9-13-24(32)18-23)25-14-7-8-15-27(25)33-30(26)21-10-5-4-6-11-21/h4-15,18,22,29H,3,16-17,19H2,1-2H3,(H,34,37)/t29-/m0/s1
InChIKeyDTITUPOJKWGVCV-LJAQVGFWSA-N
XLogP6.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid
CID 70326634
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide
CID 44529466
[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate
CID 15604882
N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
CID 143429029
N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide
CID 142998832
3-amino-N-[cyclopropyl(phenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 52942335
N-[1-(3-fluorophenyl)propyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide
CID 23649190
2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 53317131
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide
CID 71206675
N-[cyclobutyl-(3-fluorophenyl)methyl]-4-ethyl-2-methyl-6-oxo-1-phenylpyridine-3-carboxamide
CID 76754906
N-[cyclopropyl(phenyl)methyl]-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 86918867

Frequently Asked Questions

What is the IUPAC name of 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide (CID 11712984) is 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide is CCN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1)C(C)=O.
What is the InChIKey of 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is DTITUPOJKWGVCV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30FN3O2/c1-3-35(20(2)36)19-26-28(31(37)34-29(22-16-17-22)23-12-9-13-24(32)18-23)25-14-7-8-15-27(25)33-30(26)21-10-5-4-6-11-21/h4-15,18,22,29H,3,16-17,19H2,1-2H3,(H,34,37)/t29-/m0/s1.
What are the key properties of 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide?
3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 11712984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).