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

C23H26N4O2S — CID 71254546

IUPAC1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N3CCC(N)C3)c2c1
InChIInChI=1S/C23H26N4O2S/c1-16-6-7-20-19(12-16)21(26-9-8-18(24)15-26)13-23(25-20)27-10-11-30(28,29)22-5-3-2-4-17(22)14-27/h2-7,12-13,18H,8-11,14-15,24H2,1H3
InChIKeySHFMQDXWQSXDGH-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.87
Rot. Bonds2

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

1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine (PubChem CID 71254546) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
PubChem CID71254546
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N3CCC(N)C3)c2c1
InChIInChI=1S/C23H26N4O2S/c1-16-6-7-20-19(12-16)21(26-9-8-18(24)15-26)13-23(25-20)27-10-11-30(28,29)22-5-3-2-4-17(22)14-27/h2-7,12-13,18H,8-11,14-15,24H2,1H3
InChIKeySHFMQDXWQSXDGH-UHFFFAOYSA-N
XLogP2.87
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.87
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]pyrrolidin-3-amine?
The IUPAC name of 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine (CID 71254546) is 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-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]pyrrolidin-3-amine?
The canonical SMILES for 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N3CCC(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]pyrrolidin-3-amine?
The InChIKey is SHFMQDXWQSXDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-6-7-20-19(12-16)21(26-9-8-18(24)15-26)13-23(25-20)27-10-11-30(28,29)22-5-3-2-4-17(22)14-27/h2-7,12-13,18H,8-11,14-15,24H2,1H3.
What are the key properties of 1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine?
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine has a molecular weight of 422.55 g/mol, XLogP of 2.87, 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]pyrrolidin-3-amine is sourced from PubChem (CID 71254546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).