(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol

C25H31N3O3S — CID 71255189

IUPAC(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3C[C@H](O)C(C)(C)C3)c2c1
InChIInChI=1S/C25H31N3O3S/c1-17-8-9-20-19(12-17)21(28-15-23(29)25(2,3)16-28)13-24(26-20)27-10-11-32(30,31)22-7-5-4-6-18(22)14-27/h4-9,12-13,23,29-31H,10-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeySIFFOMFKKGGLOA-QHCPKHFHSA-N
MW453.61 g/mol
LogP4.88
Rot. Bonds2

About (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol

(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol (PubChem CID 71255189) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol
PubChem CID71255189
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3C[C@H](O)C(C)(C)C3)c2c1
InChIInChI=1S/C25H31N3O3S/c1-17-8-9-20-19(12-17)21(28-15-23(29)25(2,3)16-28)13-24(26-20)27-10-11-32(30,31)22-7-5-4-6-18(22)14-27/h4-9,12-13,23,29-31H,10-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeySIFFOMFKKGGLOA-QHCPKHFHSA-N
XLogP4.88
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol with MolForge

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Related Compounds

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine
CID 71254419
4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol
CID 71254495
4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
CID 71254575
2-[[2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol
CID 71254601
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]amino]ethanol
CID 71254604
4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
CID 71254606
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
CID 71255137
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine
CID 71255204
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255303
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255333
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(8-fluoro-1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255334
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-5-fluoro-6-methylquinolin-4-amine
CID 71255358

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol (CID 71255189) is (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3C[C@H](O)C(C)(C)C3)c2c1.
What is the InChIKey of (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol?
The InChIKey is SIFFOMFKKGGLOA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-17-8-9-20-19(12-17)21(28-15-23(29)25(2,3)16-28)13-24(26-20)27-10-11-32(30,31)22-7-5-4-6-18(22)14-27/h4-9,12-13,23,29-31H,10-11,14-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol?
(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol has a molecular weight of 453.61 g/mol, XLogP of 4.88, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 71255189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).