7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide

C29H21ClN2O4 — CID 108809700

IUPAC7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
SMILESCOc1ccc2oc(-c3ccc(NC(=O)c4c5c(nc6ccc(Cl)cc46)CCC5)cc3)cc(=O)c2c1
InChIInChI=1S/C29H21ClN2O4/c1-35-19-10-12-26-22(14-19)25(33)15-27(36-26)16-5-8-18(9-6-16)31-29(34)28-20-3-2-4-23(20)32-24-11-7-17(30)13-21(24)28/h5-15H,2-4H2,1H3,(H,31,34)
InChIKeyRFLOLCNICACQED-UHFFFAOYSA-N
MW496.95 g/mol
LogP6.41
Rot. Bonds4

About 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide

7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (PubChem CID 108809700) has the molecular formula C29H21ClN2O4 and a molecular weight of 496.95 g/mol. Its IUPAC name is 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
PubChem CID108809700
Molecular FormulaC29H21ClN2O4
Molecular Weight496.95 g/mol
Exact Mass496.12
IUPAC Name7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
SMILESCOc1ccc2oc(-c3ccc(NC(=O)c4c5c(nc6ccc(Cl)cc46)CCC5)cc3)cc(=O)c2c1
InChIInChI=1S/C29H21ClN2O4/c1-35-19-10-12-26-22(14-19)25(33)15-27(36-26)16-5-8-18(9-6-16)31-29(34)28-20-3-2-4-23(20)32-24-11-7-17(30)13-21(24)28/h5-15H,2-4H2,1H3,(H,31,34)
InChIKeyRFLOLCNICACQED-UHFFFAOYSA-N
XLogP6.41
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (CID 108809700) is 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide is COc1ccc2oc(-c3ccc(NC(=O)c4c5c(nc6ccc(Cl)cc46)CCC5)cc3)cc(=O)c2c1.
What is the InChIKey of 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The InChIKey is RFLOLCNICACQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O4/c1-35-19-10-12-26-22(14-19)25(33)15-27(36-26)16-5-8-18(9-6-16)31-29(34)28-20-3-2-4-23(20)32-24-11-7-17(30)13-21(24)28/h5-15H,2-4H2,1H3,(H,31,34).
What are the key properties of 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 108809700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).