N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide

C28H31ClN4O2 — CID 118521849

IUPACN-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cnc2ccccc2c1
InChIInChI=1S/C28H31ClN4O2/c29-25-10-9-24(32-28(35)21-15-20-5-1-4-8-26(20)30-17-21)16-22(25)18-33-13-11-19(12-14-33)27(34)31-23-6-2-3-7-23/h1,4-5,8-10,15-17,19,23H,2-3,6-7,11-14,18H2,(H,31,34)(H,32,35)
InChIKeyTZVSLYVAGLMXPP-UHFFFAOYSA-N
MW491.04 g/mol
LogP5.41
Rot. Bonds6

About N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide

N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide (PubChem CID 118521849) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide
PubChem CID118521849
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC NameN-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cnc2ccccc2c1
InChIInChI=1S/C28H31ClN4O2/c29-25-10-9-24(32-28(35)21-15-20-5-1-4-8-26(20)30-17-21)16-22(25)18-33-13-11-19(12-14-33)27(34)31-23-6-2-3-7-23/h1,4-5,8-10,15-17,19,23H,2-3,6-7,11-14,18H2,(H,31,34)(H,32,35)
InChIKeyTZVSLYVAGLMXPP-UHFFFAOYSA-N
XLogP5.41
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide (CID 118521849) is N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide is O=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cnc2ccccc2c1.
What is the InChIKey of N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide?
The InChIKey is TZVSLYVAGLMXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c29-25-10-9-24(32-28(35)21-15-20-5-1-4-8-26(20)30-17-21)16-22(25)18-33-13-11-19(12-14-33)27(34)31-23-6-2-3-7-23/h1,4-5,8-10,15-17,19,23H,2-3,6-7,11-14,18H2,(H,31,34)(H,32,35).
What are the key properties of N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide?
N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 118521849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).