3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid

C19H22N2O6S — CID 71735620

IUPAC3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2cc(S(=O)(=O)C3CCCCC3)ccc2c1O
InChIInChI=1S/C19H22N2O6S/c22-16(23)8-9-20-19(25)17-18(24)15-7-6-14(10-12(15)11-21-17)28(26,27)13-4-2-1-3-5-13/h6-7,10-11,13,24H,1-5,8-9H2,(H,20,25)(H,22,23)
InChIKeyJVOFYFIGYZIERX-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.25
Rot. Bonds6

About 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid

3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid (PubChem CID 71735620) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid
PubChem CID71735620
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2cc(S(=O)(=O)C3CCCCC3)ccc2c1O
InChIInChI=1S/C19H22N2O6S/c22-16(23)8-9-20-19(25)17-18(24)15-7-6-14(10-12(15)11-21-17)28(26,27)13-4-2-1-3-5-13/h6-7,10-11,13,24H,1-5,8-9H2,(H,20,25)(H,22,23)
InChIKeyJVOFYFIGYZIERX-UHFFFAOYSA-N
XLogP2.25
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid (CID 71735620) is 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1ncc2cc(S(=O)(=O)C3CCCCC3)ccc2c1O.
What is the InChIKey of 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid?
The InChIKey is JVOFYFIGYZIERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c22-16(23)8-9-20-19(25)17-18(24)15-7-6-14(10-12(15)11-21-17)28(26,27)13-4-2-1-3-5-13/h6-7,10-11,13,24H,1-5,8-9H2,(H,20,25)(H,22,23).
What are the key properties of 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid?
3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid has a molecular weight of 406.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-cyclohexylsulfonyl-4-hydroxyisoquinoline-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 71735620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).