2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride

C30H33ClN6OS — CID 67358553

IUPAC2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C7CC7)oc6cc5CC4)n3C)cccc2n1.Cl
InChIInChI=1S/C30H32N6OS.ClH/c1-19-7-10-23-24(5-3-6-25(23)31-19)28-33-34-30(35(28)2)38-16-4-13-36-14-11-21-17-26-27(18-22(21)12-15-36)37-29(32-26)20-8-9-20;/h3,5-7,10,17-18,20H,4,8-9,11-16H2,1-2H3;1H
InChIKeyITMBHAHQHLUVPG-UHFFFAOYSA-N
MW561.16 g/mol
LogP6.36
Rot. Bonds7

About 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride

2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride (PubChem CID 67358553) has the molecular formula C30H33ClN6OS and a molecular weight of 561.16 g/mol. Its IUPAC name is 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride
PubChem CID67358553
Molecular FormulaC30H33ClN6OS
Molecular Weight561.16 g/mol
Exact Mass560.21
IUPAC Name2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C7CC7)oc6cc5CC4)n3C)cccc2n1.Cl
InChIInChI=1S/C30H32N6OS.ClH/c1-19-7-10-23-24(5-3-6-25(23)31-19)28-33-34-30(35(28)2)38-16-4-13-36-14-11-21-17-26-27(18-22(21)12-15-36)37-29(32-26)20-8-9-20;/h3,5-7,10,17-18,20H,4,8-9,11-16H2,1-2H3;1H
InChIKeyITMBHAHQHLUVPG-UHFFFAOYSA-N
XLogP6.36
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 ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride?
The IUPAC name of 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride (CID 67358553) is 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride.
What is the SMILES notation for 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride?
The canonical SMILES for 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride is Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C7CC7)oc6cc5CC4)n3C)cccc2n1.Cl.
What is the InChIKey of 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride?
The InChIKey is ITMBHAHQHLUVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6OS.ClH/c1-19-7-10-23-24(5-3-6-25(23)31-19)28-33-34-30(35(28)2)38-16-4-13-36-14-11-21-17-26-27(18-22(21)12-15-36)37-29(32-26)20-8-9-20;/h3,5-7,10,17-18,20H,4,8-9,11-16H2,1-2H3;1H.
What are the key properties of 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride?
2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride has a molecular weight of 561.16 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine;hydrochloride is sourced from PubChem (CID 67358553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).