2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate

C24H24ClN3O3 — CID 54135737

IUPAC2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate
SMILESO=C(Nc1cccc2cccnc12)OCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H24ClN3O3/c25-20-8-6-18(7-9-20)23(29)19-10-13-28(14-11-19)15-16-31-24(30)27-21-5-1-3-17-4-2-12-26-22(17)21/h1-9,12,19H,10-11,13-16H2,(H,27,30)
InChIKeyNXOHMSZHRNTVGW-UHFFFAOYSA-N
MW437.93 g/mol
LogP5.03
Rot. Bonds6

About 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate

2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate (PubChem CID 54135737) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate
PubChem CID54135737
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate
SMILESO=C(Nc1cccc2cccnc12)OCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H24ClN3O3/c25-20-8-6-18(7-9-20)23(29)19-10-13-28(14-11-19)15-16-31-24(30)27-21-5-1-3-17-4-2-12-26-22(17)21/h1-9,12,19H,10-11,13-16H2,(H,27,30)
InChIKeyNXOHMSZHRNTVGW-UHFFFAOYSA-N
XLogP5.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate?
The IUPAC name of 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate (CID 54135737) is 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate is O=C(Nc1cccc2cccnc12)OCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate?
The InChIKey is NXOHMSZHRNTVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c25-20-8-6-18(7-9-20)23(29)19-10-13-28(14-11-19)15-16-31-24(30)27-21-5-1-3-17-4-2-12-26-22(17)21/h1-9,12,19H,10-11,13-16H2,(H,27,30).
What are the key properties of 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate?
2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate has a molecular weight of 437.93 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl N-quinolin-8-ylcarbamate is sourced from PubChem (CID 54135737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).