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

C30H35N7S — CID 11569996

IUPAC3-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
SMILESCCc1nn(C)c2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIInChI=1S/C30H35N7S/c1-5-26-25-18-21-12-15-37(16-13-22(21)19-28(25)36(4)34-26)14-7-17-38-30-33-32-29(35(30)3)24-8-6-9-27-23(24)11-10-20(2)31-27/h6,8-11,18-19H,5,7,12-17H2,1-4H3
InChIKeyFXBRDXOXJHZPDA-UHFFFAOYSA-N
MW525.73 g/mol
LogP5.37
Rot. Bonds7

About 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

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 (PubChem CID 11569996) has the molecular formula C30H35N7S and a molecular weight of 525.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID11569996
Molecular FormulaC30H35N7S
Molecular Weight525.73 g/mol
Exact Mass525.27
IUPAC Name3-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
SMILESCCc1nn(C)c2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIInChI=1S/C30H35N7S/c1-5-26-25-18-21-12-15-37(16-13-22(21)19-28(25)36(4)34-26)14-7-17-38-30-33-32-29(35(30)3)24-8-6-9-27-23(24)11-10-20(2)31-27/h6,8-11,18-19H,5,7,12-17H2,1-4H3
InChIKeyFXBRDXOXJHZPDA-UHFFFAOYSA-N
XLogP5.37
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn(C)c2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3.
What is the InChIKey of 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?
The InChIKey is FXBRDXOXJHZPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7S/c1-5-26-25-18-21-12-15-37(16-13-22(21)19-28(25)36(4)34-26)14-7-17-38-30-33-32-29(35(30)3)24-8-6-9-27-23(24)11-10-20(2)31-27/h6,8-11,18-19H,5,7,12-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 525.73 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11569996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).