N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide

C31H29N5O4S — CID 137394270

IUPACN-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(CN3C(=O)C4(CN(C(=O)C5(N)CC5)C4)c4ccccc43)ncc3ccccc23)cc1
InChIInChI=1S/C31H29N5O4S/c1-41(39,40)34-22-12-10-20(11-13-22)27-23-7-3-2-6-21(23)16-33-25(27)17-36-26-9-5-4-8-24(26)30(28(36)37)18-35(19-30)29(38)31(32)14-15-31/h2-13,16,34H,14-15,17-19,32H2,1H3
InChIKeyNJIWNSNPXIHIRD-UHFFFAOYSA-N
MW567.67 g/mol
LogP3.39
Rot. Bonds6

About N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide

N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide (PubChem CID 137394270) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide
PubChem CID137394270
Molecular FormulaC31H29N5O4S
Molecular Weight567.67 g/mol
Exact Mass567.19
IUPAC NameN-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(CN3C(=O)C4(CN(C(=O)C5(N)CC5)C4)c4ccccc43)ncc3ccccc23)cc1
InChIInChI=1S/C31H29N5O4S/c1-41(39,40)34-22-12-10-20(11-13-22)27-23-7-3-2-6-21(23)16-33-25(27)17-36-26-9-5-4-8-24(26)30(28(36)37)18-35(19-30)29(38)31(32)14-15-31/h2-13,16,34H,14-15,17-19,32H2,1H3
InChIKeyNJIWNSNPXIHIRD-UHFFFAOYSA-N
XLogP3.39
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[(1-methylsulfonylpiperidin-4-yl)amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 44421488
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylsulfonylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 11285910
N-{1-[2-(1H-Indol-3-YL)acetyl]azetidin-3-YL}-N-[(pyridin-3-YL)methyl]methanesulfonamide
CID 91903869
N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 91913613
2-amino-N-[(2S)-2-(5-fluoro-1H-indol-3-yl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-oxopropyl]-2-methylpropanamide
CID 70225696
2-amino-N-[(2R)-2-(5-fluoro-1H-indol-3-yl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-oxopropyl]-2-methylpropanamide
CID 70225697
1'-[[4-(6-Fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]spiro[azetidine-3,3'-indole]-2'-one
CID 126544836
1'-[[4-(6-Fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
CID 126545006
Methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 126545077
1'-[[4-(3,4-Difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
CID 126545078
1'-[[4-(4-Fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
CID 126545080
3,3-Diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one
CID 126545083

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide (CID 137394270) is N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2c(CN3C(=O)C4(CN(C(=O)C5(N)CC5)C4)c4ccccc43)ncc3ccccc23)cc1.
What is the InChIKey of N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide?
The InChIKey is NJIWNSNPXIHIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-41(39,40)34-22-12-10-20(11-13-22)27-23-7-3-2-6-21(23)16-33-25(27)17-36-26-9-5-4-8-24(26)30(28(36)37)18-35(19-30)29(38)31(32)14-15-31/h2-13,16,34H,14-15,17-19,32H2,1H3.
What are the key properties of N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide?
N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide has a molecular weight of 567.67 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 137394270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).