7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine

C30H34N6OS — CID 11548217

IUPAC7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIInChI=1S/C30H34N6OS/c1-4-7-28-32-26-18-21-12-15-36(16-13-22(21)19-27(26)37-28)14-6-17-38-30-34-33-29(35(30)3)24-8-5-9-25-23(24)11-10-20(2)31-25/h5,8-11,18-19H,4,6-7,12-17H2,1-3H3
InChIKeyUKHPZHQUPSAUMR-UHFFFAOYSA-N
MW526.71 g/mol
LogP6.02
Rot. Bonds8

About 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine

7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11548217) has the molecular formula C30H34N6OS and a molecular weight of 526.71 g/mol. Its IUPAC name is 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11548217
Molecular FormulaC30H34N6OS
Molecular Weight526.71 g/mol
Exact Mass526.25
IUPAC Name7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIInChI=1S/C30H34N6OS/c1-4-7-28-32-26-18-21-12-15-36(16-13-22(21)19-27(26)37-28)14-6-17-38-30-34-33-29(35(30)3)24-8-5-9-25-23(24)11-10-20(2)31-25/h5,8-11,18-19H,4,6-7,12-17H2,1-3H3
InChIKeyUKHPZHQUPSAUMR-UHFFFAOYSA-N
XLogP6.02
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine with MolForge

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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-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11548217) is 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is CCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3.
What is the InChIKey of 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is UKHPZHQUPSAUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6OS/c1-4-7-28-32-26-18-21-12-15-36(16-13-22(21)19-27(26)37-28)14-6-17-38-30-34-33-29(35(30)3)24-8-5-9-25-23(24)11-10-20(2)31-25/h5,8-11,18-19H,4,6-7,12-17H2,1-3H3.
What are the key properties of 7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 526.71 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-propyl-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 11548217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).