N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide

C30H27ClFN3O3 — CID 166026862

About N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide

N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide (PubChem CID 166026862) has the molecular formula C30H27ClFN3O3 and a molecular weight of 532.02 g/mol. Its IUPAC name is N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide
• PubChem CID: 166026862
• Molecular Formula: C30H27ClFN3O3
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.17
• IUPAC Name: N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(=O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)CCC3(C)C)cc2c(C)ccnc12
• InChI: InChI=1S/C30H27ClFN3O3/c1-16-8-10-33-28-20(16)11-18(13-26(28)38-4)29(37)34-15-25(36)24-14-21-19(7-9-30(21,2)3)27(35-24)17-5-6-23(32)22(31)12-17/h5-6,8,10-14H,7,9,15H2,1-4H3,(H,34,37)
• InChIKey: DFYJGUJRBIINJI-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide?

The IUPAC name of N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide (CID 166026862) is N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide.

What is the SMILES notation for N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide?

The canonical SMILES for N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide is COc1cc(C(=O)NCC(=O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)CCC3(C)C)cc2c(C)ccnc12.

What is the InChIKey of N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide?

The InChIKey is DFYJGUJRBIINJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O3/c1-16-8-10-33-28-20(16)11-18(13-26(28)38-4)29(37)34-15-25(36)24-14-21-19(7-9-30(21,2)3)27(35-24)17-5-6-23(32)22(31)12-17/h5-6,8,10-14H,7,9,15H2,1-4H3,(H,34,37).

What are the key properties of N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide?

N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide has a molecular weight of 532.02 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3-chloro-4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-oxoethyl]-8-methoxy-4-methylquinoline-6-carboxamide is sourced from PubChem (CID 166026862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).