2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine

C23H28N4S — CID 71254446

IUPAC2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine
SMILESCc1ccc2c(c1)C(C1CNSc3ccccc3C1)(C1NCCC1N)C=CN2
InChIInChI=1S/C23H28N4S/c1-15-6-7-20-18(12-15)23(9-11-25-20,22-19(24)8-10-26-22)17-13-16-4-2-3-5-21(16)28-27-14-17/h2-7,9,11-12,17,19,22,25-27H,8,10,13-14,24H2,1H3
InChIKeyBYFSAZXKHVJINZ-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.33
Rot. Bonds2

About 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine

2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine (PubChem CID 71254446) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine
PubChem CID71254446
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine
SMILESCc1ccc2c(c1)C(C1CNSc3ccccc3C1)(C1NCCC1N)C=CN2
InChIInChI=1S/C23H28N4S/c1-15-6-7-20-18(12-15)23(9-11-25-20,22-19(24)8-10-26-22)17-13-16-4-2-3-5-21(16)28-27-14-17/h2-7,9,11-12,17,19,22,25-27H,8,10,13-14,24H2,1H3
InChIKeyBYFSAZXKHVJINZ-UHFFFAOYSA-N
XLogP3.33
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine?
The IUPAC name of 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine (CID 71254446) is 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine is Cc1ccc2c(c1)C(C1CNSc3ccccc3C1)(C1NCCC1N)C=CN2.
What is the InChIKey of 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine?
The InChIKey is BYFSAZXKHVJINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c1-15-6-7-20-18(12-15)23(9-11-25-20,22-19(24)8-10-26-22)17-13-16-4-2-3-5-21(16)28-27-14-17/h2-7,9,11-12,17,19,22,25-27H,8,10,13-14,24H2,1H3.
What are the key properties of 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine?
2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine has a molecular weight of 392.57 g/mol, XLogP of 3.33, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 71254446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).