N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide

C35H41ClN6O2 — CID 11814123

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESCOc1ccc(CN2CCN(Cc3cc(NC(=O)CN4CCCCC4)cc(Nc4ccnc5cc(Cl)ccc45)c3)CC2)cc1
InChIInChI=1S/C35H41ClN6O2/c1-44-31-8-5-26(6-9-31)23-41-15-17-42(18-16-41)24-27-19-29(38-33-11-12-37-34-21-28(36)7-10-32(33)34)22-30(20-27)39-35(43)25-40-13-3-2-4-14-40/h5-12,19-22H,2-4,13-18,23-25H2,1H3,(H,37,38)(H,39,43)
InChIKeyFYSURHOWLYZPHY-UHFFFAOYSA-N
MW613.21 g/mol
LogP6.38
Rot. Bonds10

About N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide

N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide (PubChem CID 11814123) has the molecular formula C35H41ClN6O2 and a molecular weight of 613.21 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
PubChem CID11814123
Molecular FormulaC35H41ClN6O2
Molecular Weight613.21 g/mol
Exact Mass612.30
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESCOc1ccc(CN2CCN(Cc3cc(NC(=O)CN4CCCCC4)cc(Nc4ccnc5cc(Cl)ccc45)c3)CC2)cc1
InChIInChI=1S/C35H41ClN6O2/c1-44-31-8-5-26(6-9-31)23-41-15-17-42(18-16-41)24-27-19-29(38-33-11-12-37-34-21-28(36)7-10-32(33)34)22-30(20-27)39-35(43)25-40-13-3-2-4-14-40/h5-12,19-22H,2-4,13-18,23-25H2,1H3,(H,37,38)(H,39,43)
InChIKeyFYSURHOWLYZPHY-UHFFFAOYSA-N
XLogP6.38
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.21
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide (CID 11814123) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide is COc1ccc(CN2CCN(Cc3cc(NC(=O)CN4CCCCC4)cc(Nc4ccnc5cc(Cl)ccc45)c3)CC2)cc1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
The InChIKey is FYSURHOWLYZPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O2/c1-44-31-8-5-26(6-9-31)23-41-15-17-42(18-16-41)24-27-19-29(38-33-11-12-37-34-21-28(36)7-10-32(33)34)22-30(20-27)39-35(43)25-40-13-3-2-4-14-40/h5-12,19-22H,2-4,13-18,23-25H2,1H3,(H,37,38)(H,39,43).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide has a molecular weight of 613.21 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 11814123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).