7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one

C28H32ClN3O2 — CID 163985201

IUPAC7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCCC3CCc4cnn(-c5cccc(Cl)c5)c4CC3)cc2N1
InChIInChI=1S/C28H32ClN3O2/c29-23-6-4-7-24(17-23)32-27-14-9-20(8-10-22(27)19-30-32)5-2-1-3-16-34-25-13-11-21-12-15-28(33)31-26(21)18-25/h4,6-7,11,13,17-20H,1-3,5,8-10,12,14-16H2,(H,31,33)
InChIKeyTVRJJYZBZGMVKC-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.54
Rot. Bonds8

About 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one

7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 163985201) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID163985201
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Name7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCCC3CCc4cnn(-c5cccc(Cl)c5)c4CC3)cc2N1
InChIInChI=1S/C28H32ClN3O2/c29-23-6-4-7-24(17-23)32-27-14-9-20(8-10-22(27)19-30-32)5-2-1-3-16-34-25-13-11-21-12-15-28(33)31-26(21)18-25/h4,6-7,11,13,17-20H,1-3,5,8-10,12,14-16H2,(H,31,33)
InChIKeyTVRJJYZBZGMVKC-UHFFFAOYSA-N
XLogP6.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-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 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one (CID 163985201) is 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCCC3CCc4cnn(-c5cccc(Cl)c5)c4CC3)cc2N1.
What is the InChIKey of 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is TVRJJYZBZGMVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c29-23-6-4-7-24(17-23)32-27-14-9-20(8-10-22(27)19-30-32)5-2-1-3-16-34-25-13-11-21-12-15-28(33)31-26(21)18-25/h4,6-7,11,13,17-20H,1-3,5,8-10,12,14-16H2,(H,31,33).
What are the key properties of 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 478.04 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-6-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 163985201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).