1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine

C24H30N4O2S — CID 71255505

IUPAC1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3CCC(C)(N)C3)c2c1
InChIInChI=1S/C24H30N4O2S/c1-17-7-8-20-19(13-17)21(28-10-9-24(2,25)16-28)14-23(26-20)27-11-12-31(29,30)22-6-4-3-5-18(22)15-27/h3-8,13-14,29-30H,9-12,15-16,25H2,1-2H3
InChIKeyKGGZNYQJTTVWLR-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.60
Rot. Bonds2

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

1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine (PubChem CID 71255505) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
PubChem CID71255505
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3CCC(C)(N)C3)c2c1
InChIInChI=1S/C24H30N4O2S/c1-17-7-8-20-19(13-17)21(28-10-9-24(2,25)16-28)14-23(26-20)27-11-12-31(29,30)22-6-4-3-5-18(22)15-27/h3-8,13-14,29-30H,9-12,15-16,25H2,1-2H3
InChIKeyKGGZNYQJTTVWLR-UHFFFAOYSA-N
XLogP4.60
TPSA85.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
CID 71255503
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]piperidin-4-amine
CID 71255571
(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
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 71255085
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2,2-difluoropropane-1,3-diamine
CID 71255802
N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255240
3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
CID 71255434
2-amino-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255811
4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine
CID 89406185
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol
CID 71254737
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

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]-3-methylpyrrolidin-3-amine?
The IUPAC name of 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine (CID 71255505) is 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N3CCC(C)(N)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]-3-methylpyrrolidin-3-amine?
The InChIKey is KGGZNYQJTTVWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17-7-8-20-19(13-17)21(28-10-9-24(2,25)16-28)14-23(26-20)27-11-12-31(29,30)22-6-4-3-5-18(22)15-27/h3-8,13-14,29-30H,9-12,15-16,25H2,1-2H3.
What are the key properties of 1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine?
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine has a molecular weight of 438.60 g/mol, XLogP of 4.60, 2 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]-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 71255505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).