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

C30H33N7S — CID 11678080

IUPAC7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccc2c(-c3nnc(SCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIInChI=1S/C30H33N7S/c1-20-8-11-25-26(6-5-7-27(25)31-20)29-32-33-30(35(29)3)38-17-16-37-14-12-22-9-10-24(19-23(22)13-15-37)28-18-21(2)34-36(28)4/h5-11,18-19H,12-17H2,1-4H3
InChIKeyRWYXCRGPSKEBSD-UHFFFAOYSA-N
MW523.71 g/mol
LogP5.24
Rot. Bonds6

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

7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11678080) has the molecular formula C30H33N7S and a molecular weight of 523.71 g/mol. Its IUPAC name is 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11678080
Molecular FormulaC30H33N7S
Molecular Weight523.71 g/mol
Exact Mass523.25
IUPAC Name7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccc2c(-c3nnc(SCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIInChI=1S/C30H33N7S/c1-20-8-11-25-26(6-5-7-27(25)31-20)29-32-33-30(35(29)3)38-17-16-37-14-12-22-9-10-24(19-23(22)13-15-37)28-18-21(2)34-36(28)4/h5-11,18-19H,12-17H2,1-4H3
InChIKeyRWYXCRGPSKEBSD-UHFFFAOYSA-N
XLogP5.24
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-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-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 11678080) is 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1ccc2c(-c3nnc(SCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1.
What is the InChIKey of 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is RWYXCRGPSKEBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7S/c1-20-8-11-25-26(6-5-7-27(25)31-20)29-32-33-30(35(29)3)38-17-16-37-14-12-22-9-10-24(19-23(22)13-15-37)28-18-21(2)34-36(28)4/h5-11,18-19H,12-17H2,1-4H3.
What are the key properties of 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 523.71 g/mol, XLogP of 5.24, 6 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-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11678080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).