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

C32H37N7S — CID 11663999

IUPAC7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccc2c(-c3nnc(SCCC(C)N4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIInChI=1S/C32H37N7S/c1-21-9-12-27-28(7-6-8-29(27)33-21)31-34-35-32(37(31)4)40-18-15-23(3)39-16-13-24-10-11-26(20-25(24)14-17-39)30-19-22(2)36-38(30)5/h6-12,19-20,23H,13-18H2,1-5H3
InChIKeyBZIIORPIORBBJU-UHFFFAOYSA-N
MW551.76 g/mol
LogP6.02
Rot. Bonds7

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

7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11663999) has the molecular formula C32H37N7S and a molecular weight of 551.76 g/mol. Its IUPAC name is 7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11663999
Molecular FormulaC32H37N7S
Molecular Weight551.76 g/mol
Exact Mass551.28
IUPAC Name7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccc2c(-c3nnc(SCCC(C)N4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIInChI=1S/C32H37N7S/c1-21-9-12-27-28(7-6-8-29(27)33-21)31-34-35-32(37(31)4)40-18-15-23(3)39-16-13-24-10-11-26(20-25(24)14-17-39)30-19-22(2)36-38(30)5/h6-12,19-20,23H,13-18H2,1-5H3
InChIKeyBZIIORPIORBBJU-UHFFFAOYSA-N
XLogP6.02
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.76
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-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-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine (CID 11663999) is 7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1.
What is the InChIKey of 7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is BZIIORPIORBBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7S/c1-21-9-12-27-28(7-6-8-29(27)33-21)31-34-35-32(37(31)4)40-18-15-23(3)39-16-13-24-10-11-26(20-25(24)14-17-39)30-19-22(2)36-38(30)5/h6-12,19-20,23H,13-18H2,1-5H3.
What are the key properties of 7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine?
7-(2,5-dimethylpyrazol-3-yl)-3-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 551.76 g/mol, XLogP of 6.02, 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-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11663999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).