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

C22H28N4O3S — CID 71255313

IUPAC1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(O)CN)c2c1
InChIInChI=1S/C22H28N4O3S/c1-15-6-7-19-18(10-15)20(24-13-17(27)12-23)11-22(25-19)26-8-9-30(28,29)21-5-3-2-4-16(21)14-26/h2-7,10-11,17,27-29H,8-9,12-14,23H2,1H3,(H,24,25)
InChIKeyPUPKDTQQXYWHNZ-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.40
Rot. Bonds5

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

1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol (PubChem CID 71255313) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol
PubChem CID71255313
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(O)CN)c2c1
InChIInChI=1S/C22H28N4O3S/c1-15-6-7-19-18(10-15)20(24-13-17(27)12-23)11-22(25-19)26-8-9-30(28,29)21-5-3-2-4-16(21)14-26/h2-7,10-11,17,27-29H,8-9,12-14,23H2,1H3,(H,24,25)
InChIKeyPUPKDTQQXYWHNZ-UHFFFAOYSA-N
XLogP3.40
TPSA114.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol (CID 71255313) is 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(O)CN)c2c1.
What is the InChIKey of 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol?
The InChIKey is PUPKDTQQXYWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-6-7-19-18(10-15)20(24-13-17(27)12-23)11-22(25-19)26-8-9-30(28,29)21-5-3-2-4-16(21)14-26/h2-7,10-11,17,27-29H,8-9,12-14,23H2,1H3,(H,24,25).
What are the key properties of 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol?
1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol has a molecular weight of 428.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 71255313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).