3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride

C30H34ClN5OS — CID 159148556

IUPAC3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride
SMILESCCc1noc2cc3c(cc12)CCN(CCCSc1cnc(-c2cccc4nc(C)ccc24)n1C)CC3.Cl
InChIInChI=1S/C30H33N5OS.ClH/c1-4-26-25-17-21-11-14-35(15-12-22(21)18-28(25)36-33-26)13-6-16-37-29-19-31-30(34(29)3)24-7-5-8-27-23(24)10-9-20(2)32-27;/h5,7-10,17-19H,4,6,11-16H2,1-3H3;1H
InChIKeyDIMVJEDAZGZXKK-UHFFFAOYSA-N
MW548.16 g/mol
LogP6.65
Rot. Bonds7

About 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride

3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride (PubChem CID 159148556) has the molecular formula C30H34ClN5OS and a molecular weight of 548.16 g/mol. Its IUPAC name is 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride.

Molecular Properties

Compound Name3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride
PubChem CID159148556
Molecular FormulaC30H34ClN5OS
Molecular Weight548.16 g/mol
Exact Mass547.22
IUPAC Name3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride
SMILESCCc1noc2cc3c(cc12)CCN(CCCSc1cnc(-c2cccc4nc(C)ccc24)n1C)CC3.Cl
InChIInChI=1S/C30H33N5OS.ClH/c1-4-26-25-17-21-11-14-35(15-12-22(21)18-28(25)36-33-26)13-6-16-37-29-19-31-30(34(29)3)24-7-5-8-27-23(24)10-9-20(2)32-27;/h5,7-10,17-19H,4,6,11-16H2,1-3H3;1H
InChIKeyDIMVJEDAZGZXKK-UHFFFAOYSA-N
XLogP6.65
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.16
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride?
The IUPAC name of 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride (CID 159148556) is 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride.
What is the SMILES notation for 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride?
The canonical SMILES for 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride is CCc1noc2cc3c(cc12)CCN(CCCSc1cnc(-c2cccc4nc(C)ccc24)n1C)CC3.Cl.
What is the InChIKey of 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride?
The InChIKey is DIMVJEDAZGZXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5OS.ClH/c1-4-26-25-17-21-11-14-35(15-12-22(21)18-28(25)36-33-26)13-6-16-37-29-19-31-30(34(29)3)24-7-5-8-27-23(24)10-9-20(2)32-27;/h5,7-10,17-19H,4,6,11-16H2,1-3H3;1H.
What are the key properties of 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride?
3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride has a molecular weight of 548.16 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine;hydrochloride is sourced from PubChem (CID 159148556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).