3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid

C23H25ClN4O4S — CID 174640810

IUPAC3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid
SMILESCC1(C)CCc2c(cncc2-c2cn(-c3ccc(S(=O)(=O)NCCC(=O)O)c(Cl)c3)cn2)C1
InChIInChI=1S/C23H25ClN4O4S/c1-23(2)7-5-17-15(10-23)11-25-12-18(17)20-13-28(14-26-20)16-3-4-21(19(24)9-16)33(31,32)27-8-6-22(29)30/h3-4,9,11-14,27H,5-8,10H2,1-2H3,(H,29,30)
InChIKeyOVXJJZNGMBDPIX-UHFFFAOYSA-N
MW489.00 g/mol
LogP3.86
Rot. Bonds7

About 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid

3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid (PubChem CID 174640810) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid
PubChem CID174640810
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid
SMILESCC1(C)CCc2c(cncc2-c2cn(-c3ccc(S(=O)(=O)NCCC(=O)O)c(Cl)c3)cn2)C1
InChIInChI=1S/C23H25ClN4O4S/c1-23(2)7-5-17-15(10-23)11-25-12-18(17)20-13-28(14-26-20)16-3-4-21(19(24)9-16)33(31,32)27-8-6-22(29)30/h3-4,9,11-14,27H,5-8,10H2,1-2H3,(H,29,30)
InChIKeyOVXJJZNGMBDPIX-UHFFFAOYSA-N
XLogP3.86
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid (CID 174640810) is 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid is CC1(C)CCc2c(cncc2-c2cn(-c3ccc(S(=O)(=O)NCCC(=O)O)c(Cl)c3)cn2)C1.
What is the InChIKey of 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is OVXJJZNGMBDPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-23(2)7-5-17-15(10-23)11-25-12-18(17)20-13-28(14-26-20)16-3-4-21(19(24)9-16)33(31,32)27-8-6-22(29)30/h3-4,9,11-14,27H,5-8,10H2,1-2H3,(H,29,30).
What are the key properties of 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid?
3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 489.00 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[4-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)imidazol-1-yl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 174640810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).