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

C31H34ClN5O2 — CID 11060628

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESCOc1ccc(CNCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)cc1
InChIInChI=1S/C31H34ClN5O2/c1-39-27-8-5-22(6-9-27)19-33-20-23-15-25(35-29-11-12-34-30-17-24(32)7-10-28(29)30)18-26(16-23)36-31(38)21-37-13-3-2-4-14-37/h5-12,15-18,33H,2-4,13-14,19-21H2,1H3,(H,34,35)(H,36,38)
InChIKeyBNVVVBACQMXBRV-UHFFFAOYSA-N
MW544.10 g/mol
LogP6.35
Rot. Bonds10

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

N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide (PubChem CID 11060628) has the molecular formula C31H34ClN5O2 and a molecular weight of 544.10 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide
PubChem CID11060628
Molecular FormulaC31H34ClN5O2
Molecular Weight544.10 g/mol
Exact Mass543.24
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide
SMILESCOc1ccc(CNCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)cc1
InChIInChI=1S/C31H34ClN5O2/c1-39-27-8-5-22(6-9-27)19-33-20-23-15-25(35-29-11-12-34-30-17-24(32)7-10-28(29)30)18-26(16-23)36-31(38)21-37-13-3-2-4-14-37/h5-12,15-18,33H,2-4,13-14,19-21H2,1H3,(H,34,35)(H,36,38)
InChIKeyBNVVVBACQMXBRV-UHFFFAOYSA-N
XLogP6.35
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide (CID 11060628) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide is COc1ccc(CNCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)cc1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide?
The InChIKey is BNVVVBACQMXBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O2/c1-39-27-8-5-22(6-9-27)19-33-20-23-15-25(35-29-11-12-34-30-17-24(32)7-10-28(29)30)18-26(16-23)36-31(38)21-37-13-3-2-4-14-37/h5-12,15-18,33H,2-4,13-14,19-21H2,1H3,(H,34,35)(H,36,38).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide has a molecular weight of 544.10 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 11060628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).