7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine

C31H35N7S — CID 11584660

IUPAC7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIInChI=1S/C31H35N7S/c1-21-9-12-26-27(7-5-8-28(26)32-21)30-33-34-31(36(30)3)39-18-6-15-38-16-13-23-10-11-25(20-24(23)14-17-38)29-19-22(2)35-37(29)4/h5,7-12,19-20H,6,13-18H2,1-4H3
InChIKeyWIHMMKGUBDZGEG-UHFFFAOYSA-N
MW537.74 g/mol
LogP5.63
Rot. Bonds7

About 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine

7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11584660) has the molecular formula C31H35N7S and a molecular weight of 537.74 g/mol. Its IUPAC name is 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11584660
Molecular FormulaC31H35N7S
Molecular Weight537.74 g/mol
Exact Mass537.27
IUPAC Name7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIInChI=1S/C31H35N7S/c1-21-9-12-26-27(7-5-8-28(26)32-21)30-33-34-31(36(30)3)39-18-6-15-38-16-13-23-10-11-25(20-24(23)14-17-38)29-19-22(2)35-37(29)4/h5,7-12,19-20H,6,13-18H2,1-4H3
InChIKeyWIHMMKGUBDZGEG-UHFFFAOYSA-N
XLogP5.63
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 11584660) is 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1.
What is the InChIKey of 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is WIHMMKGUBDZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7S/c1-21-9-12-26-27(7-5-8-28(26)32-21)30-33-34-31(36(30)3)39-18-6-15-38-16-13-23-10-11-25(20-24(23)14-17-38)29-19-22(2)35-37(29)4/h5,7-12,19-20H,6,13-18H2,1-4H3.
What are the key properties of 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 537.74 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11584660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).