7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride

C32H39ClN6OS — CID 67358048

IUPAC7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride
SMILESCc1ccc2c(-c3nnc(SCCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1.Cl
InChIInChI=1S/C32H38N6OS.ClH/c1-21(2)38-20-25-18-23-12-15-37(16-13-24(23)19-28(25)31(38)39)14-5-6-17-40-32-35-34-30(36(32)4)27-8-7-9-29-26(27)11-10-22(3)33-29;/h7-11,18-19,21H,5-6,12-17,20H2,1-4H3;1H
InChIKeyOABFYJGTBMSGQK-UHFFFAOYSA-N
MW591.23 g/mol
LogP6.10
Rot. Bonds8

About 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride

7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride (PubChem CID 67358048) has the molecular formula C32H39ClN6OS and a molecular weight of 591.23 g/mol. Its IUPAC name is 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride.

Molecular Properties

Compound Name7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride
PubChem CID67358048
Molecular FormulaC32H39ClN6OS
Molecular Weight591.23 g/mol
Exact Mass590.26
IUPAC Name7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride
SMILESCc1ccc2c(-c3nnc(SCCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1.Cl
InChIInChI=1S/C32H38N6OS.ClH/c1-21(2)38-20-25-18-23-12-15-37(16-13-24(23)19-28(25)31(38)39)14-5-6-17-40-32-35-34-30(36(32)4)27-8-7-9-29-26(27)11-10-22(3)33-29;/h7-11,18-19,21H,5-6,12-17,20H2,1-4H3;1H
InChIKeyOABFYJGTBMSGQK-UHFFFAOYSA-N
XLogP6.10
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.23
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride?
The IUPAC name of 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride (CID 67358048) is 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride.
What is the SMILES notation for 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride?
The canonical SMILES for 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride is Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1.Cl.
What is the InChIKey of 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride?
The InChIKey is OABFYJGTBMSGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6OS.ClH/c1-21(2)38-20-25-18-23-12-15-37(16-13-24(23)19-28(25)31(38)39)14-5-6-17-40-32-35-34-30(36(32)4)27-8-7-9-29-26(27)11-10-22(3)33-29;/h7-11,18-19,21H,5-6,12-17,20H2,1-4H3;1H.
What are the key properties of 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride?
7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride has a molecular weight of 591.23 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one;hydrochloride is sourced from PubChem (CID 67358048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).