3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate

C25H26ClN3O3 — CID 67841973

IUPAC3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2ncccc12)OCCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClN3O3/c26-20-9-7-18(8-10-20)24(30)19-11-15-29(16-12-19)14-3-17-32-25(31)28-23-6-1-5-22-21(23)4-2-13-27-22/h1-2,4-10,13,19H,3,11-12,14-17H2,(H,28,31)
InChIKeyBSWLQECUNLDJKS-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.42
Rot. Bonds7

About 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate

3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate (PubChem CID 67841973) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate
PubChem CID67841973
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2ncccc12)OCCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClN3O3/c26-20-9-7-18(8-10-20)24(30)19-11-15-29(16-12-19)14-3-17-32-25(31)28-23-6-1-5-22-21(23)4-2-13-27-22/h1-2,4-10,13,19H,3,11-12,14-17H2,(H,28,31)
InChIKeyBSWLQECUNLDJKS-UHFFFAOYSA-N
XLogP5.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate
CID 54072288
3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate
CID 54454136
3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 67841945
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 54487038
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(2,3-dihydro-1H-indol-7-yl)carbamate
CID 54110968
3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate
CID 54158887
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1-benzofuran-4-yl)carbamate
CID 54194189
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate
CID 54491556
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(2,3-dihydro-1H-indol-4-yl)carbamate
CID 54312444
2-(4-chlorophenoxy)-N-quinolin-5-ylacetamide
CID 952570
4-chloro-N-[3-oxo-3-(quinolin-5-ylamino)propyl]benzamide
CID 26888649
methyl N-quinolin-5-ylcarbamate
CID 110734012

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate?
The IUPAC name of 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate (CID 67841973) is 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate is O=C(Nc1cccc2ncccc12)OCCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate?
The InChIKey is BSWLQECUNLDJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c26-20-9-7-18(8-10-20)24(30)19-11-15-29(16-12-19)14-3-17-32-25(31)28-23-6-1-5-22-21(23)4-2-13-27-22/h1-2,4-10,13,19H,3,11-12,14-17H2,(H,28,31).
What are the key properties of 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate?
3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate has a molecular weight of 451.95 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate is sourced from PubChem (CID 67841973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).