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

C31H36N6OS — CID 11620847

IUPAC7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1
InChIInChI=1S/C31H36N6OS/c1-20(2)37-19-24-17-22-11-14-36(15-12-23(22)18-27(24)30(37)38)13-6-16-39-31-34-33-29(35(31)4)26-7-5-8-28-25(26)10-9-21(3)32-28/h5,7-10,17-18,20H,6,11-16,19H2,1-4H3
InChIKeyRLYPJRVMOKDHBV-UHFFFAOYSA-N
MW540.74 g/mol
LogP5.29
Rot. Bonds7

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

7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one (PubChem CID 11620847) has the molecular formula C31H36N6OS and a molecular weight of 540.74 g/mol. Its IUPAC name is 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one.

Molecular Properties

Compound Name7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
PubChem CID11620847
Molecular FormulaC31H36N6OS
Molecular Weight540.74 g/mol
Exact Mass540.27
IUPAC Name7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1
InChIInChI=1S/C31H36N6OS/c1-20(2)37-19-24-17-22-11-14-36(15-12-23(22)18-27(24)30(37)38)13-6-16-39-31-34-33-29(35(31)4)26-7-5-8-28-25(26)10-9-21(3)32-28/h5,7-10,17-18,20H,6,11-16,19H2,1-4H3
InChIKeyRLYPJRVMOKDHBV-UHFFFAOYSA-N
XLogP5.29
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-Ethyl-1-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydropyrazolo[5,4-h][3]benzazepine
CID 11569996
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
CID 11606456
7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 44454339
2-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 44454400
2-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 44454434
2-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 44454340
1-[(4-Fluorophenyl)-oxomethyl]-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]-2-azepanone
CID 4571028
(8-methyl-3-(quinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 53482599
(S)-(8-methyl-3-(quinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 67451779
(R)-(8-methyl-3-(quinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 67452492
1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 985342
2-(3,4-Dimethylphenyl)-4-(4-{[4-(propan-2-YL)-4H-1,2,4-triazol-3-YL]methyl}piperidine-1-carbonyl)quinoline
CID 91908960

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one?
The IUPAC name of 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one (CID 11620847) is 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one.
What is the SMILES notation for 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one?
The canonical SMILES for 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one is Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1.
What is the InChIKey of 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one?
The InChIKey is RLYPJRVMOKDHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6OS/c1-20(2)37-19-24-17-22-11-14-36(15-12-23(22)18-27(24)30(37)38)13-6-16-39-31-34-33-29(35(31)4)26-7-5-8-28-25(26)10-9-21(3)32-28/h5,7-10,17-18,20H,6,11-16,19H2,1-4H3.
What are the key properties of 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one?
7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one has a molecular weight of 540.74 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one is sourced from PubChem (CID 11620847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).