Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine

C₃₅H₄₆ClN₅O₃ — CID 142277881

About Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine

Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine (PubChem CID 142277881) has the molecular formula C₃₅H₄₆ClN₅O₃ and a molecular weight of 620.24 g/mol. Its IUPAC name is acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine.

Molecular Properties

• Compound Name: Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine
• PubChem CID: 142277881
• Molecular Formula: C₃₅H₄₆ClN₅O₃
• Molecular Weight: 620.24 g/mol
• Exact Mass: 619.33
• IUPAC Name: acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine
• SMILES: C#C.CC1(OC=O)CCCCC1.CN1CCNCC1.Cn1cncc1C(C)(O)C1=Cc2cccnc2Cc2ccc(Cl)cc21
• InChI: InChI=1S/C20H18ClN3O.C8H14O2.C5H12N2.C2H2/c1-20(25,19-11-22-12-24(19)2)17-8-14-4-3-7-23-18(14)9-13-5-6-15(21)10-16(13)17;1-8(10-7-9)5-3-2-4-6-8;1-7-4-2-6-3-5-7;1-2/h3-8,10-12,25H,9H2,1-2H3;7H,2-6H2,1H3;6H,2-5H2,1H3;1-2H
• InChIKey: HEQTWUWPACSQRB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.24
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine?

The IUPAC name of Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine (CID 142277881) is acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine.

What is the SMILES notation for Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine?

The canonical SMILES for Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine is C#C.CC1(OC=O)CCCCC1.CN1CCNCC1.Cn1cncc1C(C)(O)C1=Cc2cccnc2Cc2ccc(Cl)cc21.

What is the InChIKey of Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine?

The InChIKey is HEQTWUWPACSQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O.C8H14O2.C5H12N2.C2H2/c1-20(25,19-11-22-12-24(19)2)17-8-14-4-3-7-23-18(14)9-13-5-6-15(21)10-16(13)17;1-8(10-7-9)5-3-2-4-6-8;1-7-4-2-6-3-5-7;1-2/h3-8,10-12,25H,9H2,1-2H3;7H,2-6H2,1H3;6H,2-5H2,1H3;1-2H.

What are the key properties of Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine?

Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine has a molecular weight of 620.24 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Acetylene;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(3-methylimidazol-4-yl)ethanol;(1-methylcyclohexyl) formate;1-methylpiperazine is sourced from PubChem (CID 142277881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142277881 — identifiers, structure, computed properties (public domain)

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