1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C28H27ClN2O3 — CID 108809724

IUPAC1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)c3c4c(nc5ccc(Cl)cc35)CCC4)CC1)CC2=O
InChIInChI=1S/C28H27ClN2O3/c1-16-6-8-20-24(32)15-28(34-26(20)17(16)2)10-12-31(13-11-28)27(33)25-19-4-3-5-22(19)30-23-9-7-18(29)14-21(23)25/h6-9,14H,3-5,10-13,15H2,1-2H3
InChIKeyKYWQOTUICGINRN-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.63
Rot. Bonds1

About 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108809724) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108809724
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)c3c4c(nc5ccc(Cl)cc35)CCC4)CC1)CC2=O
InChIInChI=1S/C28H27ClN2O3/c1-16-6-8-20-24(32)15-28(34-26(20)17(16)2)10-12-31(13-11-28)27(33)25-19-4-3-5-22(19)30-23-9-7-18(29)14-21(23)25/h6-9,14H,3-5,10-13,15H2,1-2H3
InChIKeyKYWQOTUICGINRN-UHFFFAOYSA-N
XLogP5.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108809724) is 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc2c(c1C)OC1(CCN(C(=O)c3c4c(nc5ccc(Cl)cc35)CCC4)CC1)CC2=O.
What is the InChIKey of 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KYWQOTUICGINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c1-16-6-8-20-24(32)15-28(34-26(20)17(16)2)10-12-31(13-11-28)27(33)25-19-4-3-5-22(19)30-23-9-7-18(29)14-21(23)25/h6-9,14H,3-5,10-13,15H2,1-2H3.
What are the key properties of 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 474.99 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108809724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).