5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride

C30H33ClN6OS — CID 23631892

IUPAC5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1.Cl
InChIInChI=1S/C30H32N6OS.ClH/c1-20-8-11-25-26(6-4-7-27(25)31-20)29-32-33-30(35(29)3)38-17-5-14-36-15-12-22-9-10-24(19-23(22)13-16-36)28-18-21(2)37-34-28;/h4,6-11,18-19H,5,12-17H2,1-3H3;1H
InChIKeyKRORCTFEMXTLRU-UHFFFAOYSA-N
MW561.16 g/mol
LogP6.31
Rot. Bonds7

About 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride

5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride (PubChem CID 23631892) has the molecular formula C30H33ClN6OS and a molecular weight of 561.16 g/mol. Its IUPAC name is 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride
PubChem CID23631892
Molecular FormulaC30H33ClN6OS
Molecular Weight561.16 g/mol
Exact Mass560.21
IUPAC Name5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1.Cl
InChIInChI=1S/C30H32N6OS.ClH/c1-20-8-11-25-26(6-4-7-27(25)31-20)29-32-33-30(35(29)3)38-17-5-14-36-15-12-22-9-10-24(19-23(22)13-16-36)28-18-21(2)37-34-28;/h4,6-11,18-19H,5,12-17H2,1-3H3;1H
InChIKeyKRORCTFEMXTLRU-UHFFFAOYSA-N
XLogP6.31
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.16
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride?
The IUPAC name of 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride (CID 23631892) is 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride is Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1.Cl.
What is the InChIKey of 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride?
The InChIKey is KRORCTFEMXTLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6OS.ClH/c1-20-8-11-25-26(6-4-7-27(25)31-20)29-32-33-30(35(29)3)38-17-5-14-36-15-12-22-9-10-24(19-23(22)13-16-36)28-18-21(2)37-34-28;/h4,6-11,18-19H,5,12-17H2,1-3H3;1H.
What are the key properties of 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride?
5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride has a molecular weight of 561.16 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 23631892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).