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

C29H32N6OS — CID 11591601

IUPAC3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine
SMILESCCc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIInChI=1S/C29H32N6OS/c1-4-25-24-17-20-11-14-35(15-12-21(20)18-27(24)36-33-25)13-6-16-37-29-32-31-28(34(29)3)23-7-5-8-26-22(23)10-9-19(2)30-26/h5,7-10,17-18H,4,6,11-16H2,1-3H3
InChIKeyRTMHXVRCXRAHLV-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.63
Rot. Bonds7

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

3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine (PubChem CID 11591601) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine.

Molecular Properties

Compound Name3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine
PubChem CID11591601
Molecular FormulaC29H32N6OS
Molecular Weight512.68 g/mol
Exact Mass512.24
IUPAC Name3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine
SMILESCCc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIInChI=1S/C29H32N6OS/c1-4-25-24-17-20-11-14-35(15-12-21(20)18-27(24)36-33-25)13-6-16-37-29-32-31-28(34(29)3)23-7-5-8-26-22(23)10-9-19(2)30-26/h5,7-10,17-18H,4,6,11-16H2,1-3H3
InChIKeyRTMHXVRCXRAHLV-UHFFFAOYSA-N
XLogP5.63
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine?
The IUPAC name of 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine (CID 11591601) is 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine.
What is the SMILES notation for 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine?
The canonical SMILES for 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine is CCc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3.
What is the InChIKey of 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine?
The InChIKey is RTMHXVRCXRAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-4-25-24-17-20-11-14-35(15-12-21(20)18-27(24)36-33-25)13-6-16-37-29-32-31-28(34(29)3)23-7-5-8-26-22(23)10-9-19(2)30-26/h5,7-10,17-18H,4,6,11-16H2,1-3H3.
What are the key properties of 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine?
3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine has a molecular weight of 512.68 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,2]oxazolo[5,4-h][3]benzazepine is sourced from PubChem (CID 11591601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).