[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone

C24H26ClN3O — CID 17239542

IUPAC[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc3c2NC(c2ccccc2Cl)C2CC=CC32)CC1
InChIInChI=1S/C24H26ClN3O/c1-27-12-14-28(15-13-27)24(29)20-10-5-9-18-16-7-4-8-17(16)22(26-23(18)20)19-6-2-3-11-21(19)25/h2-7,9-11,16-17,22,26H,8,12-15H2,1H3
InChIKeyWKJNVPDGESRTNF-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.55
Rot. Bonds2

About [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone

[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 17239542) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID17239542
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC Name[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc3c2NC(c2ccccc2Cl)C2CC=CC32)CC1
InChIInChI=1S/C24H26ClN3O/c1-27-12-14-28(15-13-27)24(29)20-10-5-9-18-16-7-4-8-17(16)22(26-23(18)20)19-6-2-3-11-21(19)25/h2-7,9-11,16-17,22,26H,8,12-15H2,1H3
InChIKeyWKJNVPDGESRTNF-UHFFFAOYSA-N
XLogP4.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
CID 17241446
azepan-1-yl-[4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17241757
4-(2-chlorophenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17239568
[(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
CID 41316057
[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
CID 17239395
azepan-1-yl-[4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17236791
(4-methylpiperidin-1-yl)-(4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone
CID 17239257
azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone
CID 17240826
azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
CID 17238107
[4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-pyrrolidin-1-ylmethanone
CID 17236483
(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone
CID 17243692
(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29122103

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 17239542) is [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc3c2NC(c2ccccc2Cl)C2CC=CC32)CC1.
What is the InChIKey of [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WKJNVPDGESRTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-27-12-14-28(15-13-27)24(29)20-10-5-9-18-16-7-4-8-17(16)22(26-23(18)20)19-6-2-3-11-21(19)25/h2-7,9-11,16-17,22,26H,8,12-15H2,1H3.
What are the key properties of [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 407.95 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 17239542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).