(6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone

C17H18Cl2N2O — CID 171983124

IUPAC(6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12)N1CCCC1
InChIInChI=1S/C17H18Cl2N2O/c18-10-8-13-11-4-3-5-12(11)16(20-15(13)14(19)9-10)17(22)21-6-1-2-7-21/h3-4,8-9,11-12,16,20H,1-2,5-7H2
InChIKeyXDOKAOLWOSDJSM-UHFFFAOYSA-N
MW337.25 g/mol
LogP4.07
Rot. Bonds1

About (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone

(6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone (PubChem CID 171983124) has the molecular formula C17H18Cl2N2O and a molecular weight of 337.25 g/mol. Its IUPAC name is (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone
PubChem CID171983124
Molecular FormulaC17H18Cl2N2O
Molecular Weight337.25 g/mol
Exact Mass336.08
IUPAC Name(6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12)N1CCCC1
InChIInChI=1S/C17H18Cl2N2O/c18-10-8-13-11-4-3-5-12(11)16(20-15(13)14(19)9-10)17(22)21-6-1-2-7-21/h3-4,8-9,11-12,16,20H,1-2,5-7H2
InChIKeyXDOKAOLWOSDJSM-UHFFFAOYSA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone (CID 171983124) is (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone is O=C(C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12)N1CCCC1.
What is the InChIKey of (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is XDOKAOLWOSDJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O/c18-10-8-13-11-4-3-5-12(11)16(20-15(13)14(19)9-10)17(22)21-6-1-2-7-21/h3-4,8-9,11-12,16,20H,1-2,5-7H2.
What are the key properties of (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone?
(6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 337.25 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 171983124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).