3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide

C35H40N4O5S — CID 123518850

IUPAC3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3c(C(=O)NC3(c4ccccc4)CC3)c2CN2CCC(NCCO)CC2)cc1
InChIInChI=1S/C35H40N4O5S/c1-44-27-10-8-24(9-11-27)33-30(23-39-19-14-26(15-20-39)36-18-21-40)32(29-22-28(45(2,42)43)12-13-31(29)37-33)34(41)38-35(16-17-35)25-6-4-3-5-7-25/h3-13,22,26,36,40H,14-21,23H2,1-2H3,(H,38,41)
InChIKeyHNHNYRHKVLFGSR-UHFFFAOYSA-N
MW628.80 g/mol
LogP4.28
Rot. Bonds11

About 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide

3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide (PubChem CID 123518850) has the molecular formula C35H40N4O5S and a molecular weight of 628.80 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide
PubChem CID123518850
Molecular FormulaC35H40N4O5S
Molecular Weight628.80 g/mol
Exact Mass628.27
IUPAC Name3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3c(C(=O)NC3(c4ccccc4)CC3)c2CN2CCC(NCCO)CC2)cc1
InChIInChI=1S/C35H40N4O5S/c1-44-27-10-8-24(9-11-27)33-30(23-39-19-14-26(15-20-39)36-18-21-40)32(29-22-28(45(2,42)43)12-13-31(29)37-33)34(41)38-35(16-17-35)25-6-4-3-5-7-25/h3-13,22,26,36,40H,14-21,23H2,1-2H3,(H,38,41)
InChIKeyHNHNYRHKVLFGSR-UHFFFAOYSA-N
XLogP4.28
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.80
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 67383485
3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 123653229
7-ethylsulfonyl-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464359
6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 123372101
2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid
CID 67384338
3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53476224
7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53465105
3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 89368916
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10303190
3-[(1-benzylpiperidin-4-yl)amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 138756603
N-[1-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]benzamide
CID 43049757
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide?
The IUPAC name of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide (CID 123518850) is 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide?
The canonical SMILES for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide is COc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3c(C(=O)NC3(c4ccccc4)CC3)c2CN2CCC(NCCO)CC2)cc1.
What is the InChIKey of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide?
The InChIKey is HNHNYRHKVLFGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5S/c1-44-27-10-8-24(9-11-27)33-30(23-39-19-14-26(15-20-39)36-18-21-40)32(29-22-28(45(2,42)43)12-13-31(29)37-33)34(41)38-35(16-17-35)25-6-4-3-5-7-25/h3-13,22,26,36,40H,14-21,23H2,1-2H3,(H,38,41).
What are the key properties of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide?
3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide has a molecular weight of 628.80 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-6-methylsulfonyl-N-(1-phenylcyclopropyl)quinoline-4-carboxamide is sourced from PubChem (CID 123518850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).