[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate

C31H39ClN6O3 — CID 25146316

IUPAC[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)NCCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C31H39ClN6O3/c32-24-7-8-27-28(9-10-33-29(27)19-24)35-25-17-23(22-41-31(40)34-11-16-37-12-3-1-4-13-37)18-26(20-25)36-30(39)21-38-14-5-2-6-15-38/h7-10,17-20H,1-6,11-16,21-22H2,(H,33,35)(H,34,40)(H,36,39)
InChIKeyPUNHHSFKVYNMEQ-UHFFFAOYSA-N
MW579.15 g/mol
LogP5.77
Rot. Bonds10

About [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate

[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate (PubChem CID 25146316) has the molecular formula C31H39ClN6O3 and a molecular weight of 579.15 g/mol. Its IUPAC name is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate.

Molecular Properties

Compound Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate
PubChem CID25146316
Molecular FormulaC31H39ClN6O3
Molecular Weight579.15 g/mol
Exact Mass578.28
IUPAC Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate
SMILESO=C(CN1CCCCC1)Nc1cc(COC(=O)NCCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C31H39ClN6O3/c32-24-7-8-27-28(9-10-33-29(27)19-24)35-25-17-23(22-41-31(40)34-11-16-37-12-3-1-4-13-37)18-26(20-25)36-30(39)21-38-14-5-2-6-15-38/h7-10,17-20H,1-6,11-16,21-22H2,(H,33,35)(H,34,40)(H,36,39)
InChIKeyPUNHHSFKVYNMEQ-UHFFFAOYSA-N
XLogP5.77
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.15
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate?
The IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate (CID 25146316) is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate.
What is the SMILES notation for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate?
The canonical SMILES for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate is O=C(CN1CCCCC1)Nc1cc(COC(=O)NCCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate?
The InChIKey is PUNHHSFKVYNMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O3/c32-24-7-8-27-28(9-10-33-29(27)19-24)35-25-17-23(22-41-31(40)34-11-16-37-12-3-1-4-13-37)18-26(20-25)36-30(39)21-38-14-5-2-6-15-38/h7-10,17-20H,1-6,11-16,21-22H2,(H,33,35)(H,34,40)(H,36,39).
What are the key properties of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate?
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate has a molecular weight of 579.15 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate is sourced from PubChem (CID 25146316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).