1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one

C24H33N5O — CID 139662958

IUPAC1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
SMILESO=C1CCC2=C(CCCC2)N1CCCCN1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C24H33N5O/c30-24-12-11-19-7-1-3-9-22(19)28(24)16-6-5-15-27-17-13-20(14-18-27)29-23-10-4-2-8-21(23)25-26-29/h2,4,8,10,20H,1,3,5-7,9,11-18H2
InChIKeyDDSPDLAXZJIYHF-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.30
Rot. Bonds6

About 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one

1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one (PubChem CID 139662958) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one.

Molecular Properties

Compound Name1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
PubChem CID139662958
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
SMILESO=C1CCC2=C(CCCC2)N1CCCCN1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C24H33N5O/c30-24-12-11-19-7-1-3-9-22(19)28(24)16-6-5-15-27-17-13-20(14-18-27)29-23-10-4-2-8-21(23)25-26-29/h2,4,8,10,20H,1,3,5-7,9,11-18H2
InChIKeyDDSPDLAXZJIYHF-UHFFFAOYSA-N
XLogP4.30
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one?
The IUPAC name of 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one (CID 139662958) is 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one.
What is the SMILES notation for 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one?
The canonical SMILES for 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one is O=C1CCC2=C(CCCC2)N1CCCCN1CCC(n2nnc3ccccc32)CC1.
What is the InChIKey of 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one?
The InChIKey is DDSPDLAXZJIYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c30-24-12-11-19-7-1-3-9-22(19)28(24)16-6-5-15-27-17-13-20(14-18-27)29-23-10-4-2-8-21(23)25-26-29/h2,4,8,10,20H,1,3,5-7,9,11-18H2.
What are the key properties of 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one?
1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one has a molecular weight of 407.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzotriazol-1-yl)piperidin-1-yl]butyl]-3,4,5,6,7,8-hexahydroquinolin-2-one is sourced from PubChem (CID 139662958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).