N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide

C30H38FN5O4 — CID 75102712

About N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide

N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide (PubChem CID 75102712) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide
• PubChem CID: 75102712
• Molecular Formula: C30H38FN5O4
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide
• SMILES: COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)C3NNC4CCCC43)cc2c(OC)c1OC
• InChI: InChI=1S/C30H38FN5O4/c1-35(2)29-19(15-22-24(32-29)16-25(38-3)28(40-5)27(22)39-4)17-36(14-13-18-9-11-20(31)12-10-18)30(37)26-21-7-6-8-23(21)33-34-26/h9-12,15-16,21,23,26,33-34H,6-8,13-14,17H2,1-5H3
• InChIKey: LQRZGKQUMJSQDJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 88.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide?

The IUPAC name of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide (CID 75102712) is N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide.

What is the SMILES notation for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide?

The canonical SMILES for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide is COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)C3NNC4CCCC43)cc2c(OC)c1OC.

What is the InChIKey of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide?

The InChIKey is LQRZGKQUMJSQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-35(2)29-19(15-22-24(32-29)16-25(38-3)28(40-5)27(22)39-4)17-36(14-13-18-9-11-20(31)12-10-18)30(37)26-21-7-6-8-23(21)33-34-26/h9-12,15-16,21,23,26,33-34H,6-8,13-14,17H2,1-5H3.

What are the key properties of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide?

N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide has a molecular weight of 551.66 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 75102712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).