1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine

C24H28N4O2S — CID 71255503

IUPAC1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N3CCC(C)(N)C3)c2c1
InChIInChI=1S/C24H28N4O2S/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/h3-8,13-14H,9-12,15-16,25H2,1-2H3
InChIKeyYWQQIUYVMPNYTL-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.26
Rot. Bonds2

About 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine

1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine (PubChem CID 71255503) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
PubChem CID71255503
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N3CCC(C)(N)C3)c2c1
InChIInChI=1S/C24H28N4O2S/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/h3-8,13-14H,9-12,15-16,25H2,1-2H3
InChIKeyYWQQIUYVMPNYTL-UHFFFAOYSA-N
XLogP3.26
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine?
The IUPAC name of 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine (CID 71255503) is 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-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-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine?
The InChIKey is YWQQIUYVMPNYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/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/h3-8,13-14H,9-12,15-16,25H2,1-2H3.
What are the key properties of 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine?
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine has a molecular weight of 436.58 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 71255503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).