N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C29H35ClN4O4 — CID 118760557

IUPACN-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOCCN(Cc1cc2ccc(Cl)cc2nc1N1CCCC(CO)C1)C(=O)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C29H35ClN4O4/c1-38-12-11-34(29(37)24-14-20-6-2-3-7-25(20)32-28(24)36)17-22-13-21-8-9-23(30)15-26(21)31-27(22)33-10-4-5-19(16-33)18-35/h8-9,13-15,19,35H,2-7,10-12,16-18H2,1H3,(H,32,36)
InChIKeyKFLSTAIVQOVSLT-UHFFFAOYSA-N
MW539.08 g/mol
LogP3.95
Rot. Bonds8

About N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 118760557) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID118760557
Molecular FormulaC29H35ClN4O4
Molecular Weight539.08 g/mol
Exact Mass538.23
IUPAC NameN-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOCCN(Cc1cc2ccc(Cl)cc2nc1N1CCCC(CO)C1)C(=O)c1cc2c([nH]c1=O)CCCC2
InChIInChI=1S/C29H35ClN4O4/c1-38-12-11-34(29(37)24-14-20-6-2-3-7-25(20)32-28(24)36)17-22-13-21-8-9-23(30)15-26(21)31-27(22)33-10-4-5-19(16-33)18-35/h8-9,13-15,19,35H,2-7,10-12,16-18H2,1H3,(H,32,36)
InChIKeyKFLSTAIVQOVSLT-UHFFFAOYSA-N
XLogP3.95
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 45181635
N-[[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 26347373
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CID 29084490
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3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid
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N-[[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
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1-[7-chloro-3-[(2-methylpropylamino)methyl]quinolin-2-yl]piperidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 118760557) is N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCCC(CO)C1)C(=O)c1cc2c([nH]c1=O)CCCC2.
What is the InChIKey of N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is KFLSTAIVQOVSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-38-12-11-34(29(37)24-14-20-6-2-3-7-25(20)32-28(24)36)17-22-13-21-8-9-23(30)15-26(21)31-27(22)33-10-4-5-19(16-33)18-35/h8-9,13-15,19,35H,2-7,10-12,16-18H2,1H3,(H,32,36).
What are the key properties of N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 539.08 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl]methyl]-N-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 118760557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).