N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide

C27H33ClN4O4 — CID 68966573

IUPACN-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
SMILESCc1ccc(Cl)cc1CNC(=O)CCN1CCC(NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C27H33ClN4O4/c1-17-2-3-19(28)14-18(17)15-30-25(35)10-13-32-11-8-20(9-12-32)29-16-24(34)21-4-6-23(33)27-22(21)5-7-26(36)31-27/h2-7,14,20,24,29,33-34H,8-13,15-16H2,1H3,(H,30,35)(H,31,36)
InChIKeyKBPYXHZCNRTMFR-UHFFFAOYSA-N
MW513.04 g/mol
LogP2.99
Rot. Bonds9

About N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide

N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide (PubChem CID 68966573) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
PubChem CID68966573
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC NameN-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
SMILESCc1ccc(Cl)cc1CNC(=O)CCN1CCC(NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C27H33ClN4O4/c1-17-2-3-19(28)14-18(17)15-30-25(35)10-13-32-11-8-20(9-12-32)29-16-24(34)21-4-6-23(33)27-22(21)5-7-26(36)31-27/h2-7,14,20,24,29,33-34H,8-13,15-16H2,1H3,(H,30,35)(H,31,36)
InChIKeyKBPYXHZCNRTMFR-UHFFFAOYSA-N
XLogP2.99
TPSA117.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
CID 68926633
N-[(3-chloro-2-fluorophenyl)methyl]-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
CID 24994578
N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
CID 68926516
3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 68829796
N-(1-adamantylmethyl)-3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
CID 24994271
3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 68924181
N-benzyl-3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 143535728
N-[2-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]ethyl]benzenesulfonamide
CID 24995829
3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 68926377
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]urea
CID 91361078
cis-(1R,3S)-3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]cyclopentane-1-carboxylic acid
CID 66860626
5-[2-[(4,7-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 16738802

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The IUPAC name of N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide (CID 68966573) is N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide.
What is the SMILES notation for N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The canonical SMILES for N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide is Cc1ccc(Cl)cc1CNC(=O)CCN1CCC(NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1.
What is the InChIKey of N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The InChIKey is KBPYXHZCNRTMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-17-2-3-19(28)14-18(17)15-30-25(35)10-13-32-11-8-20(9-12-32)29-16-24(34)21-4-6-23(33)27-22(21)5-7-26(36)31-27/h2-7,14,20,24,29,33-34H,8-13,15-16H2,1H3,(H,30,35)(H,31,36).
What are the key properties of N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide has a molecular weight of 513.04 g/mol, XLogP of 2.99, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methylphenyl)methyl]-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide is sourced from PubChem (CID 68966573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).