5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide

C34H37FN4OS — CID 89053998

IUPAC5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide
SMILESCC1=CC2C(=S)N(Cc3ccccc3F)c3cc(C(=O)NCCCN4CCN(c5ccccc5)CC4)ccc3C2C1
InChIInChI=1S/C34H37FN4OS/c1-24-20-29-28-13-12-25(22-32(28)39(34(41)30(29)21-24)23-26-8-5-6-11-31(26)35)33(40)36-14-7-15-37-16-18-38(19-17-37)27-9-3-2-4-10-27/h2-6,8-13,21-22,29-30H,7,14-20,23H2,1H3,(H,36,40)
InChIKeyMHGOCBHOCHULPB-UHFFFAOYSA-N
MW568.76 g/mol
LogP6.17
Rot. Bonds8

About 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide

5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide (PubChem CID 89053998) has the molecular formula C34H37FN4OS and a molecular weight of 568.76 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide
PubChem CID89053998
Molecular FormulaC34H37FN4OS
Molecular Weight568.76 g/mol
Exact Mass568.27
IUPAC Name5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide
SMILESCC1=CC2C(=S)N(Cc3ccccc3F)c3cc(C(=O)NCCCN4CCN(c5ccccc5)CC4)ccc3C2C1
InChIInChI=1S/C34H37FN4OS/c1-24-20-29-28-13-12-25(22-32(28)39(34(41)30(29)21-24)23-26-8-5-6-11-31(26)35)33(40)36-14-7-15-37-16-18-38(19-17-37)27-9-3-2-4-10-27/h2-6,8-13,21-22,29-30H,7,14-20,23H2,1H3,(H,36,40)
InChIKeyMHGOCBHOCHULPB-UHFFFAOYSA-N
XLogP6.17
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5-[(2-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-6-sulfanylidene-8H-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 89054001
5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide
CID 67425371
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
4-cyano-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224510
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-difluorobenzamide
CID 42273607
4-(4-acetyl-2-fluorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 112837390
3-(ethylsulfamoyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33134557
4-(methoxymethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448613
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)acetamide
CID 42224298

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide (CID 89053998) is 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide is CC1=CC2C(=S)N(Cc3ccccc3F)c3cc(C(=O)NCCCN4CCN(c5ccccc5)CC4)ccc3C2C1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide?
The InChIKey is MHGOCBHOCHULPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4OS/c1-24-20-29-28-13-12-25(22-32(28)39(34(41)30(29)21-24)23-26-8-5-6-11-31(26)35)33(40)36-14-7-15-37-16-18-38(19-17-37)27-9-3-2-4-10-27/h2-6,8-13,21-22,29-30H,7,14-20,23H2,1H3,(H,36,40).
What are the key properties of 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide?
5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide has a molecular weight of 568.76 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4-sulfanylidene-3a,9b-dihydro-1H-cyclopenta[c]quinoline-7-carboxamide is sourced from PubChem (CID 89053998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).