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

IUPACacetylene;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
SMILESC#C.CC1(OC=O)CCCCC1.CN1CCNCC1.Cn1cncc1C(C)(O)C1=Cc2cccnc2Cc2ccc(Cl)cc21
InChIInChI=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
InChIKeyHEQTWUWPACSQRB-UHFFFAOYSA-N
MW620.24 g/mol
LogP5.47
Rot. Bonds4

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 Nameacetylene;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 CID142277881
Molecular FormulaC35H46ClN5O3
Molecular Weight620.24 g/mol
Exact Mass619.33
IUPAC Nameacetylene;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
SMILESC#C.CC1(OC=O)CCCCC1.CN1CCNCC1.Cn1cncc1C(C)(O)C1=Cc2cccnc2Cc2ccc(Cl)cc21
InChIInChI=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
InChIKeyHEQTWUWPACSQRB-UHFFFAOYSA-N
XLogP5.47
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.24
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).