cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

C61H63F3N6O4 — CID 142475519

About cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 142475519) has the molecular formula C61H63F3N6O4 and a molecular weight of 1001.21 g/mol. Its IUPAC name is cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• PubChem CID: 142475519
• Molecular Formula: C61H63F3N6O4
• Molecular Weight: 1001.21 g/mol
• Exact Mass: 1000.49
• IUPAC Name: cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• SMILES: COc1ccc2c3c([nH]c2c1)C(c1ccccc1F)NCC31CCN(C(=O)C2CC(c3ccc(C4c5[nH]c6cc(OC)ccc6c5C5(CCN(C(=O)C6CCC6)CC5)CN4Cc4ccccc4F)c(F)c3)C2)CC1
• InChI: InChI=1S/C61H63F3N6O4/c1-73-41-15-18-45-50(31-41)66-55-52(45)60(34-65-54(55)43-11-4-6-13-48(43)63)20-24-69(25-21-60)59(72)40-28-39(29-40)37-14-17-44(49(64)30-37)57-56-53(46-19-16-42(74-2)32-51(46)67-56)61(35-70(57)33-38-8-3-5-12-47(38)62)22-26-68(27-23-61)58(71)36-9-7-10-36/h3-6,8,11-19,30-32,36,39-40,54,57,65-67H,7,9-10,20-29,33-35H2,1-2H3
• InChIKey: NNEHZAJSEKKOQP-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 105.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.21
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The IUPAC name of cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (CID 142475519) is cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is COc1ccc2c3c([nH]c2c1)C(c1ccccc1F)NCC31CCN(C(=O)C2CC(c3ccc(C4c5[nH]c6cc(OC)ccc6c5C5(CCN(C(=O)C6CCC6)CC5)CN4Cc4ccccc4F)c(F)c3)C2)CC1.

What is the InChIKey of cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The InChIKey is NNEHZAJSEKKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63F3N6O4/c1-73-41-15-18-45-50(31-41)66-55-52(45)60(34-65-54(55)43-11-4-6-13-48(43)63)20-24-69(25-21-60)59(72)40-28-39(29-40)37-14-17-44(49(64)30-37)57-56-53(46-19-16-42(74-2)32-51(46)67-56)61(35-70(57)33-38-8-3-5-12-47(38)62)22-26-68(27-23-61)58(71)36-9-7-10-36/h3-6,8,11-19,30-32,36,39-40,54,57,65-67H,7,9-10,20-29,33-35H2,1-2H3.

What are the key properties of cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 1001.21 g/mol, XLogP of 11.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[1-[2-fluoro-4-[3-[1-(2-fluorophenyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]phenyl]-2-[(2-fluorophenyl)methyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 142475519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).