3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide

C27H31FN4O2 — CID 142143660

IUPAC3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CNCC(N)=O)c(-c2ccccc2F)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C27H31FN4O2/c1-17(18-9-3-2-4-10-18)31-27(34)25-20-12-6-8-14-23(20)32-26(19-11-5-7-13-22(19)28)21(25)15-30-16-24(29)33/h5-8,11-14,17-18,30H,2-4,9-10,15-16H2,1H3,(H2,29,33)(H,31,34)/t17-/m0/s1
InChIKeyPOSRPDADGSIFRN-KRWDZBQOSA-N
MW462.57 g/mol
LogP4.31
Rot. Bonds8

About 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide

3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide (PubChem CID 142143660) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide
PubChem CID142143660
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CNCC(N)=O)c(-c2ccccc2F)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C27H31FN4O2/c1-17(18-9-3-2-4-10-18)31-27(34)25-20-12-6-8-14-23(20)32-26(19-11-5-7-13-22(19)28)21(25)15-30-16-24(29)33/h5-8,11-14,17-18,30H,2-4,9-10,15-16H2,1H3,(H2,29,33)(H,31,34)/t17-/m0/s1
InChIKeyPOSRPDADGSIFRN-KRWDZBQOSA-N
XLogP4.31
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide with MolForge

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Related Compounds

8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide
CID 142143577
3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide
CID 91271088
N-[(1S)-1-cyclohexylethyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10301364
N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10165563
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10303190
N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10227119
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
CID 91147223
4-[[1-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoic acid
CID 91569436
N-[(1S)-1-cyclohexylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 10165926
N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide
CID 86611347
N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10184812
N-[(1R)-1-cyclohexylethyl]-2-[4-(2-fluorophenyl)phenyl]acetamide
CID 59529154

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide?
The IUPAC name of 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide (CID 142143660) is 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide?
The canonical SMILES for 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CNCC(N)=O)c(-c2ccccc2F)nc2ccccc12)C1CCCCC1.
What is the InChIKey of 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide?
The InChIKey is POSRPDADGSIFRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-17(18-9-3-2-4-10-18)31-27(34)25-20-12-6-8-14-23(20)32-26(19-11-5-7-13-22(19)28)21(25)15-30-16-24(29)33/h5-8,11-14,17-18,30H,2-4,9-10,15-16H2,1H3,(H2,29,33)(H,31,34)/t17-/m0/s1.
What are the key properties of 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide?
3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-2-(2-fluorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 142143660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).