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

C26H31ClN4O4 — CID 68926633

IUPACN-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
SMILESO=C(CCN1CCC(NC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCc1ccccc1Cl
InChIInChI=1S/C26H31ClN4O4/c27-21-4-2-1-3-17(21)15-29-24(34)11-14-31-12-9-18(10-13-31)28-16-23(33)19-5-7-22(32)26-20(19)6-8-25(35)30-26/h1-8,18,23,28,32-33H,9-16H2,(H,29,34)(H,30,35)/t23-/m1/s1
InChIKeyDUSOTYLTAWYTTK-HSZRJFAPSA-N
MW499.01 g/mol
LogP2.68
Rot. Bonds9

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

N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide (PubChem CID 68926633) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
PubChem CID68926633
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
SMILESO=C(CCN1CCC(NC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCc1ccccc1Cl
InChIInChI=1S/C26H31ClN4O4/c27-21-4-2-1-3-17(21)15-29-24(34)11-14-31-12-9-18(10-13-31)28-16-23(33)19-5-7-22(32)26-20(19)6-8-25(35)30-26/h1-8,18,23,28,32-33H,9-16H2,(H,29,34)(H,30,35)/t23-/m1/s1
InChIKeyDUSOTYLTAWYTTK-HSZRJFAPSA-N
XLogP2.68
TPSA117.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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
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
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-[(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
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
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-benzyl-3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 68927952
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
N-[2-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]ethyl]benzenesulfonamide
CID 24995829
cis-(1R,3S)-3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]cyclopentane-1-carboxylic acid
CID 66860626
[1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10327461

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The IUPAC name of 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) is N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide is O=C(CCN1CCC(NC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The InChIKey is DUSOTYLTAWYTTK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c27-21-4-2-1-3-17(21)15-29-24(34)11-14-31-12-9-18(10-13-31)28-16-23(33)19-5-7-22(32)26-20(19)6-8-25(35)30-26/h1-8,18,23,28,32-33H,9-16H2,(H,29,34)(H,30,35)/t23-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide has a molecular weight of 499.01 g/mol, XLogP of 2.68, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide is sourced from PubChem (CID 68926633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).