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

C33H35N7OS — CID 59150479

IUPAC2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ccc2c(-c3ncc(SCCCN4CCc5cc6nc(-c7cc(C)nn7C)oc6cc5CC4)n3C)cccc2n1
InChIInChI=1S/C33H35N7OS/c1-21-9-10-25-26(7-5-8-27(25)35-21)32-34-20-31(38(32)3)42-16-6-13-40-14-11-23-18-28-30(19-24(23)12-15-40)41-33(36-28)29-17-22(2)37-39(29)4/h5,7-10,17-20H,6,11-16H2,1-4H3
InChIKeyFXJRDSXHLFNZAU-UHFFFAOYSA-N
MW577.76 g/mol
LogP6.38
Rot. Bonds7

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

2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 59150479) has the molecular formula C33H35N7OS and a molecular weight of 577.76 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID59150479
Molecular FormulaC33H35N7OS
Molecular Weight577.76 g/mol
Exact Mass577.26
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCc1ccc2c(-c3ncc(SCCCN4CCc5cc6nc(-c7cc(C)nn7C)oc6cc5CC4)n3C)cccc2n1
InChIInChI=1S/C33H35N7OS/c1-21-9-10-25-26(7-5-8-27(25)35-21)32-34-20-31(38(32)3)42-16-6-13-40-14-11-23-18-28-30(19-24(23)12-15-40)41-33(36-28)29-17-22(2)37-39(29)4/h5,7-10,17-20H,6,11-16H2,1-4H3
InChIKeyFXJRDSXHLFNZAU-UHFFFAOYSA-N
XLogP6.38
TPSA77.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 59150479) is 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is Cc1ccc2c(-c3ncc(SCCCN4CCc5cc6nc(-c7cc(C)nn7C)oc6cc5CC4)n3C)cccc2n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is FXJRDSXHLFNZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7OS/c1-21-9-10-25-26(7-5-8-27(25)35-21)32-34-20-31(38(32)3)42-16-6-13-40-14-11-23-18-28-30(19-24(23)12-15-40)41-33(36-28)29-17-22(2)37-39(29)4/h5,7-10,17-20H,6,11-16H2,1-4H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 577.76 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 59150479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).