1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one

C56H63F3N6O6 — CID 155070031

IUPAC1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](COC1CC(C(=O)N3CCC4(CC3)CN(Cc3ccccc3F)[C@H](CO)c3[nH]c5cc(OC)ccc5c34)C1)c1[nH]c3cc(OC)ccc3c12
InChIInChI=1S/C56H63F3N6O6/c1-4-49(67)62-19-15-55(16-20-62)33-65(29-36-23-37(57)9-14-44(36)59)48(53-51(55)42-13-11-39(70-3)27-46(42)61-53)31-71-40-24-35(25-40)54(68)63-21-17-56(18-22-63)32-64(28-34-7-5-6-8-43(34)58)47(30-66)52-50(56)41-12-10-38(69-2)26-45(41)60-52/h5-14,23,26-27,35,40,47-48,60-61,66H,4,15-22,24-25,28-33H2,1-3H3/t35?,40?,47-,48-/m1/s1
InChIKeyIXSCBCGCPSJCFX-DGWYUQNOSA-N
MW973.15 g/mol
LogP8.82
Rot. Bonds12

About 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one

1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one (PubChem CID 155070031) has the molecular formula C56H63F3N6O6 and a molecular weight of 973.15 g/mol. Its IUPAC name is 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one
PubChem CID155070031
Molecular FormulaC56H63F3N6O6
Molecular Weight973.15 g/mol
Exact Mass972.48
IUPAC Name1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](COC1CC(C(=O)N3CCC4(CC3)CN(Cc3ccccc3F)[C@H](CO)c3[nH]c5cc(OC)ccc5c34)C1)c1[nH]c3cc(OC)ccc3c12
InChIInChI=1S/C56H63F3N6O6/c1-4-49(67)62-19-15-55(16-20-62)33-65(29-36-23-37(57)9-14-44(36)59)48(53-51(55)42-13-11-39(70-3)27-46(42)61-53)31-71-40-24-35(25-40)54(68)63-21-17-56(18-22-63)32-64(28-34-7-5-6-8-43(34)58)47(30-66)52-50(56)41-12-10-38(69-2)26-45(41)60-52/h5-14,23,26-27,35,40,47-48,60-61,66H,4,15-22,24-25,28-33H2,1-3H3/t35?,40?,47-,48-/m1/s1
InChIKeyIXSCBCGCPSJCFX-DGWYUQNOSA-N
XLogP8.82
TPSA126.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.15
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one?
The IUPAC name of 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one (CID 155070031) is 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one.
What is the SMILES notation for 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one?
The canonical SMILES for 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one is CCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](COC1CC(C(=O)N3CCC4(CC3)CN(Cc3ccccc3F)[C@H](CO)c3[nH]c5cc(OC)ccc5c34)C1)c1[nH]c3cc(OC)ccc3c12.
What is the InChIKey of 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one?
The InChIKey is IXSCBCGCPSJCFX-DGWYUQNOSA-N. The full InChI is InChI=1S/C56H63F3N6O6/c1-4-49(67)62-19-15-55(16-20-62)33-65(29-36-23-37(57)9-14-44(36)59)48(53-51(55)42-13-11-39(70-3)27-46(42)61-53)31-71-40-24-35(25-40)54(68)63-21-17-56(18-22-63)32-64(28-34-7-5-6-8-43(34)58)47(30-66)52-50(56)41-12-10-38(69-2)26-45(41)60-52/h5-14,23,26-27,35,40,47-48,60-61,66H,4,15-22,24-25,28-33H2,1-3H3/t35?,40?,47-,48-/m1/s1.
What are the key properties of 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one?
1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one has a molecular weight of 973.15 g/mol, XLogP of 8.82, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-[[3-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]cyclobutyl]oxymethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 155070031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).