1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid

C24H27N3O4S — CID 71255085

IUPAC1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3CCC(C(=O)O)C3)c2c1
InChIInChI=1S/C24H27N3O4S/c1-16-6-7-20-19(12-16)21(26-9-8-18(15-26)24(28)29)13-23(25-20)27-10-11-32(30,31)22-5-3-2-4-17(22)14-27/h2-7,12-13,18,30-31H,8-11,14-15H2,1H3,(H,28,29)
InChIKeySGHYQTKJKLUDAO-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.58
Rot. Bonds3

About 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid

1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid (PubChem CID 71255085) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
PubChem CID71255085
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3CCC(C(=O)O)C3)c2c1
InChIInChI=1S/C24H27N3O4S/c1-16-6-7-20-19(12-16)21(26-9-8-18(15-26)24(28)29)13-23(25-20)27-10-11-32(30,31)22-5-3-2-4-17(22)14-27/h2-7,12-13,18,30-31H,8-11,14-15H2,1H3,(H,28,29)
InChIKeySGHYQTKJKLUDAO-UHFFFAOYSA-N
XLogP4.58
TPSA97.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid (CID 71255085) is 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3CCC(C(=O)O)C3)c2c1.
What is the InChIKey of 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is SGHYQTKJKLUDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-16-6-7-20-19(12-16)21(26-9-8-18(15-26)24(28)29)13-23(25-20)27-10-11-32(30,31)22-5-3-2-4-17(22)14-27/h2-7,12-13,18,30-31H,8-11,14-15H2,1H3,(H,28,29).
What are the key properties of 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid?
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 453.56 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71255085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).