1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid

C28H24N4O5S — CID 175054470

IUPAC1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(-c2c(CN3C(=O)C4(CN(C(=O)O)C4)c4ccccc43)ncc3ccccc23)cc1
InChIInChI=1S/C28H24N4O5S/c1-38(36,37)30-20-12-10-18(11-13-20)25-21-7-3-2-6-19(21)14-29-23(25)15-32-24-9-5-4-8-22(24)28(26(32)33)16-31(17-28)27(34)35/h2-14,30H,15-17H2,1H3,(H,34,35)
InChIKeyNZLXURWKNGOYSY-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.05
Rot. Bonds5

About 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid

1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid (PubChem CID 175054470) has the molecular formula C28H24N4O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid.

Molecular Properties

Compound Name1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
PubChem CID175054470
Molecular FormulaC28H24N4O5S
Molecular Weight528.59 g/mol
Exact Mass528.15
IUPAC Name1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(-c2c(CN3C(=O)C4(CN(C(=O)O)C4)c4ccccc43)ncc3ccccc23)cc1
InChIInChI=1S/C28H24N4O5S/c1-38(36,37)30-20-12-10-18(11-13-20)25-21-7-3-2-6-19(21)14-29-23(25)15-32-24-9-5-4-8-22(24)28(26(32)33)16-31(17-28)27(34)35/h2-14,30H,15-17H2,1H3,(H,34,35)
InChIKeyNZLXURWKNGOYSY-UHFFFAOYSA-N
XLogP4.05
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid with MolForge

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Related Compounds

N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide
CID 137394270
1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one
CID 146637707
4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile
CID 145240055
methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 126544927
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-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 142294564
N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 137371379
1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 134298555
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
methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 134298389
methyl 1'-[(7-chloro-4-pyridin-3-ylisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 126545102

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid?
The IUPAC name of 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid (CID 175054470) is 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid.
What is the SMILES notation for 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid?
The canonical SMILES for 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid is CS(=O)(=O)Nc1ccc(-c2c(CN3C(=O)C4(CN(C(=O)O)C4)c4ccccc43)ncc3ccccc23)cc1.
What is the InChIKey of 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid?
The InChIKey is NZLXURWKNGOYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S/c1-38(36,37)30-20-12-10-18(11-13-20)25-21-7-3-2-6-19(21)14-29-23(25)15-32-24-9-5-4-8-22(24)28(26(32)33)16-31(17-28)27(34)35/h2-14,30H,15-17H2,1H3,(H,34,35).
What are the key properties of 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid?
1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid has a molecular weight of 528.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid is sourced from PubChem (CID 175054470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).