cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

C31H38FN3O3 — CID 135382468

IUPACcyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
SMILESCOCCn1c2c(c3ccc(OC)cc31)C1(CCN(C(=O)C3CCC3)CC1)CN(Cc1ccccc1F)C2
InChIInChI=1S/C31H38FN3O3/c1-37-17-16-35-27-18-24(38-2)10-11-25(27)29-28(35)20-33(19-23-6-3-4-9-26(23)32)21-31(29)12-14-34(15-13-31)30(36)22-7-5-8-22/h3-4,6,9-11,18,22H,5,7-8,12-17,19-21H2,1-2H3
InChIKeyZQVPAAMPEGQPHE-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.11
Rot. Bonds7

About cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 135382468) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
PubChem CID135382468
Molecular FormulaC31H38FN3O3
Molecular Weight519.66 g/mol
Exact Mass519.29
IUPAC Namecyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
SMILESCOCCn1c2c(c3ccc(OC)cc31)C1(CCN(C(=O)C3CCC3)CC1)CN(Cc1ccccc1F)C2
InChIInChI=1S/C31H38FN3O3/c1-37-17-16-35-27-18-24(38-2)10-11-25(27)29-28(35)20-33(19-23-6-3-4-9-26(23)32)21-31(29)12-14-34(15-13-31)30(36)22-7-5-8-22/h3-4,6,9-11,18,22H,5,7-8,12-17,19-21H2,1-2H3
InChIKeyZQVPAAMPEGQPHE-UHFFFAOYSA-N
XLogP5.11
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 142475533
CID 142475529
CID 142475529
cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone
CID 142475573
cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol
CID 142450401
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
[2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142450359
1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide
CID 142475575
1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone
CID 142475511
cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 142450397
1-[(2-fluorophenyl)methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 43919659
azepan-1-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 756318
cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 145314876

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (CID 135382468) is cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is COCCn1c2c(c3ccc(OC)cc31)C1(CCN(C(=O)C3CCC3)CC1)CN(Cc1ccccc1F)C2.
What is the InChIKey of cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is ZQVPAAMPEGQPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-37-17-16-35-27-18-24(38-2)10-11-25(27)29-28(35)20-33(19-23-6-3-4-9-26(23)32)21-31(29)12-14-34(15-13-31)30(36)22-7-5-8-22/h3-4,6,9-11,18,22H,5,7-8,12-17,19-21H2,1-2H3.
What are the key properties of cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 519.66 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-9-(2-methoxyethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 135382468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).