1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

C23H19N3O4S — CID 71736262

IUPAC1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1nc(C(=O)NCC2(C(=O)O)CCC2)c(O)c2ccc(Sc3ccccc3)cc12
InChIInChI=1S/C23H19N3O4S/c24-12-18-17-11-15(31-14-5-2-1-3-6-14)7-8-16(17)20(27)19(26-18)21(28)25-13-23(22(29)30)9-4-10-23/h1-3,5-8,11,27H,4,9-10,13H2,(H,25,28)(H,29,30)
InChIKeyWZEVEULDNFXEFI-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.95
Rot. Bonds6

About 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 71736262) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID71736262
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1nc(C(=O)NCC2(C(=O)O)CCC2)c(O)c2ccc(Sc3ccccc3)cc12
InChIInChI=1S/C23H19N3O4S/c24-12-18-17-11-15(31-14-5-2-1-3-6-14)7-8-16(17)20(27)19(26-18)21(28)25-13-23(22(29)30)9-4-10-23/h1-3,5-8,11,27H,4,9-10,13H2,(H,25,28)(H,29,30)
InChIKeyWZEVEULDNFXEFI-UHFFFAOYSA-N
XLogP3.95
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 71736262) is 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is N#Cc1nc(C(=O)NCC2(C(=O)O)CCC2)c(O)c2ccc(Sc3ccccc3)cc12.
What is the InChIKey of 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WZEVEULDNFXEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c24-12-18-17-11-15(31-14-5-2-1-3-6-14)7-8-16(17)20(27)19(26-18)21(28)25-13-23(22(29)30)9-4-10-23/h1-3,5-8,11,27H,4,9-10,13H2,(H,25,28)(H,29,30).
What are the key properties of 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 71736262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).