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

C26H30ClFN4O4 — CID 24994578

IUPACN-[(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
SMILESO=C(CCN1CCC(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCc1cccc(Cl)c1F
InChIInChI=1S/C26H30ClFN4O4/c27-20-3-1-2-16(25(20)28)14-30-23(35)10-13-32-11-8-17(9-12-32)29-15-22(34)18-4-6-21(33)26-19(18)5-7-24(36)31-26/h1-7,17,22,29,33-34H,8-15H2,(H,30,35)(H,31,36)/t22-/m0/s1
InChIKeyRUCOQOJTOOGDPM-QFIPXVFZSA-N
MW517.00 g/mol
LogP2.82
Rot. Bonds9

About 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

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 (PubChem CID 24994578) has the molecular formula C26H30ClFN4O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID24994578
Molecular FormulaC26H30ClFN4O4
Molecular Weight517.00 g/mol
Exact Mass516.19
IUPAC NameN-[(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
SMILESO=C(CCN1CCC(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCc1cccc(Cl)c1F
InChIInChI=1S/C26H30ClFN4O4/c27-20-3-1-2-16(25(20)28)14-30-23(35)10-13-32-11-8-17(9-12-32)29-15-22(34)18-4-6-21(33)26-19(18)5-7-24(36)31-26/h1-7,17,22,29,33-34H,8-15H2,(H,30,35)(H,31,36)/t22-/m0/s1
InChIKeyRUCOQOJTOOGDPM-QFIPXVFZSA-N
XLogP2.82
TPSA117.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 52.82
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-[(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
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-[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-(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
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-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]urea
CID 91361078
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCN1CCC(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)NCc1cccc(Cl)c1F.
What is the InChIKey of 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?
The InChIKey is RUCOQOJTOOGDPM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClFN4O4/c27-20-3-1-2-16(25(20)28)14-30-23(35)10-13-32-11-8-17(9-12-32)29-15-22(34)18-4-6-21(33)26-19(18)5-7-24(36)31-26/h1-7,17,22,29,33-34H,8-15H2,(H,30,35)(H,31,36)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 517.00 g/mol, XLogP of 2.82, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24994578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).