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

C23H28N4S — CID 123182345

IUPAC1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine
SMILESCc1ccc2c(c1)C(N1CCC(N)C1)=CC(N1CCSc3ccccc3C1)N2
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/h2-7,12-13,18,23,25H,8-11,14-15,24H2,1H3
InChIKeyZNRUUIYYAYPNRO-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.73
Rot. Bonds2

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

1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine (PubChem CID 123182345) 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-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine
PubChem CID123182345
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine
SMILESCc1ccc2c(c1)C(N1CCC(N)C1)=CC(N1CCSc3ccccc3C1)N2
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/h2-7,12-13,18,23,25H,8-11,14-15,24H2,1H3
InChIKeyZNRUUIYYAYPNRO-UHFFFAOYSA-N
XLogP3.73
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3-Fluoro-5-methylphenyl)methylsulfanyl]phenyl]-2-methylideneimidazolidine
CID 144528840
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CID 139241405
9-(4-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720269
7-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720316
9-(2-methylsulfanylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720537
N-[1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethenyl]aniline
CID 57972587
2-[6-methyl-4-(2,3,4,5-tetrahydro-1,2-benzothiazepin-4-yl)-1H-quinolin-4-yl]pyrrolidin-3-amine
CID 71254446
2-(1,1-Dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylquinoline-4-thiol
CID 71255380
2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione
CID 71255381
7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 89078326
4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine
CID 90794479

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine (CID 123182345) is 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-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-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine is Cc1ccc2c(c1)C(N1CCC(N)C1)=CC(N1CCSc3ccccc3C1)N2.
What is the InChIKey of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine?
The InChIKey is ZNRUUIYYAYPNRO-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/h2-7,12-13,18,23,25H,8-11,14-15,24H2,1H3.
What are the key properties of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine?
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine has a molecular weight of 392.57 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 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-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 123182345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).