1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine

C23H28N4S — CID 163912400

IUPAC1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine
SMILESCC1=CCC2N=C(N3CCSc4ccccc4C3)C=C(N3CCC(N)C3)C2=C1
InChIInChI=1S/C23H28N4S/c1-16-6-7-20-19(12-16)21(26-9-8-18(24)15-26)13-23(25-20)27-10-11-28-22-5-3-2-4-17(22)14-27/h2-6,12-13,18,20H,7-11,14-15,24H2,1H3
InChIKeyQTGWSCZQQGUBGH-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.57
Rot. Bonds1

About 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine

1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine (PubChem CID 163912400) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine
PubChem CID163912400
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine
SMILESCC1=CCC2N=C(N3CCSc4ccccc4C3)C=C(N3CCC(N)C3)C2=C1
InChIInChI=1S/C23H28N4S/c1-16-6-7-20-19(12-16)21(26-9-8-18(24)15-26)13-23(25-20)27-10-11-28-22-5-3-2-4-17(22)14-27/h2-6,12-13,18,20H,7-11,14-15,24H2,1H3
InChIKeyQTGWSCZQQGUBGH-UHFFFAOYSA-N
XLogP3.57
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine (CID 163912400) is 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine is CC1=CCC2N=C(N3CCSc4ccccc4C3)C=C(N3CCC(N)C3)C2=C1.
What is the InChIKey of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine?
The InChIKey is QTGWSCZQQGUBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c1-16-6-7-20-19(12-16)21(26-9-8-18(24)15-26)13-23(25-20)27-10-11-28-22-5-3-2-4-17(22)14-27/h2-6,12-13,18,20H,7-11,14-15,24H2,1H3.
What are the key properties of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine?
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine has a molecular weight of 392.57 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinolin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 163912400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).