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

C24H25N3O3S — CID 118370284

IUPAC1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CCC(C(=O)O)C3)c2c1
InChIInChI=1S/C24H25N3O3S/c1-16-6-7-20-19(12-16)21(26-9-8-18(15-26)24(28)29)13-23(25-20)27-10-11-31(30)22-5-3-2-4-17(22)14-27/h2-7,12-13,18H,8-11,14-15H2,1H3,(H,28,29)
InChIKeyRUSBIARSMDYOJF-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.58
Rot. Bonds3

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

1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118370284) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
PubChem CID118370284
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CCC(C(=O)O)C3)c2c1
InChIInChI=1S/C24H25N3O3S/c1-16-6-7-20-19(12-16)21(26-9-8-18(15-26)24(28)29)13-23(25-20)27-10-11-31(30)22-5-3-2-4-17(22)14-27/h2-7,12-13,18H,8-11,14-15H2,1H3,(H,28,29)
InChIKeyRUSBIARSMDYOJF-UHFFFAOYSA-N
XLogP3.58
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one
CID 144525412
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 71255085
tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate
CID 71262377
N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine
CID 144525419
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 144525222
2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol
CID 144525275
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
CID 71254546
N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
CID 144525413
N'-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-N-(oxetan-3-yl)propane-1,3-diamine
CID 144525548
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]piperidin-4-amine
CID 71255571
(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine
CID 71255841
6-methyl-2,4-di(piperidin-1-yl)quinoline
CID 14338122

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid (CID 118370284) is 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid is Cc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(N3CCC(C(=O)O)C3)c2c1.
What is the InChIKey of 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is RUSBIARSMDYOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-16-6-7-20-19(12-16)21(26-9-8-18(15-26)24(28)29)13-23(25-20)27-10-11-31(30)22-5-3-2-4-17(22)14-27/h2-7,12-13,18H,8-11,14-15H2,1H3,(H,28,29).
What are the key properties of 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid?
1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 435.55 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118370284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).