1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one

C31H31N3OS — CID 146637707

IUPAC1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one
SMILESCSN1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(C)(C)C)cc1)c1ccccc12
InChIInChI=1S/C31H31N3OS/c1-30(2,3)23-15-13-21(14-16-23)28-24-10-6-5-9-22(24)17-32-26(28)18-34-27-12-8-7-11-25(27)31(29(34)35)19-33(20-31)36-4/h5-17H,18-20H2,1-4H3
InChIKeyUVQFNKRYNHEDCA-UHFFFAOYSA-N
MW493.68 g/mol
LogP6.58
Rot. Bonds4

About 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one

1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one (PubChem CID 146637707) has the molecular formula C31H31N3OS and a molecular weight of 493.68 g/mol. Its IUPAC name is 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one
PubChem CID146637707
Molecular FormulaC31H31N3OS
Molecular Weight493.68 g/mol
Exact Mass493.22
IUPAC Name1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one
SMILESCSN1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(C)(C)C)cc1)c1ccccc12
InChIInChI=1S/C31H31N3OS/c1-30(2,3)23-15-13-21(14-16-23)28-24-10-6-5-9-22(24)17-32-26(28)18-34-27-12-8-7-11-25(27)31(29(34)35)19-33(20-31)36-4/h5-17H,18-20H2,1-4H3
InChIKeyUVQFNKRYNHEDCA-UHFFFAOYSA-N
XLogP6.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile
CID 145240055
1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
CID 175054470
5-[3-[(2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]pyridine-2-carboxamide
CID 126545090
tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate
CID 142294594
1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 134298555
methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 126544927
N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 137371379
(1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 142294564
tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate
CID 126544856
tert-butyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 137371162
tert-butyl 1'-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;5-[3-[[1-[1-(methylamino)cyclopropanecarbonyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carbonitrile;1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid
CID 161025754
5-[3-[[1-(2-amino-3,3,3-trifluoropropanoyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
CID 126546003

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one (CID 146637707) is 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one is CSN1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(C)(C)C)cc1)c1ccccc12.
What is the InChIKey of 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is UVQFNKRYNHEDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3OS/c1-30(2,3)23-15-13-21(14-16-23)28-24-10-6-5-9-22(24)17-32-26(28)18-34-27-12-8-7-11-25(27)31(29(34)35)19-33(20-31)36-4/h5-17H,18-20H2,1-4H3.
What are the key properties of 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one?
1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 493.68 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 146637707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).