tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine

C30H42ClN5O3 — CID 142277960

IUPACtert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine
SMILESCC(C)(C)OC=O.CN1CCNCC1.COC(C1=CC2=CC=CNC2Cc2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C20H20ClN3O.C5H12N2.C5H10O2/c1-24-12-22-11-19(24)20(25-2)17-8-14-4-3-7-23-18(14)9-13-5-6-15(21)10-16(13)17;1-7-4-2-6-3-5-7;1-5(2,3)7-4-6/h3-8,10-12,18,20,23H,9H2,1-2H3;6H,2-5H2,1H3;4H,1-3H3
InChIKeyJMFGTUXDLSIMGG-UHFFFAOYSA-N
MW556.15 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine

tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine (PubChem CID 142277960) has the molecular formula C30H42ClN5O3 and a molecular weight of 556.15 g/mol. Its IUPAC name is tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine.

Molecular Properties

Compound Nametert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine
PubChem CID142277960
Molecular FormulaC30H42ClN5O3
Molecular Weight556.15 g/mol
Exact Mass555.30
IUPAC Nametert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine
SMILESCC(C)(C)OC=O.CN1CCNCC1.COC(C1=CC2=CC=CNC2Cc2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C20H20ClN3O.C5H12N2.C5H10O2/c1-24-12-22-11-19(24)20(25-2)17-8-14-4-3-7-23-18(14)9-13-5-6-15(21)10-16(13)17;1-7-4-2-6-3-5-7;1-5(2,3)7-4-6/h3-8,10-12,18,20,23H,9H2,1-2H3;6H,2-5H2,1H3;4H,1-3H3
InChIKeyJMFGTUXDLSIMGG-UHFFFAOYSA-N
XLogP4.29
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.15
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine?
The IUPAC name of tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine (CID 142277960) is tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine.
What is the SMILES notation for tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine?
The canonical SMILES for tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine is CC(C)(C)OC=O.CN1CCNCC1.COC(C1=CC2=CC=CNC2Cc2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine?
The InChIKey is JMFGTUXDLSIMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O.C5H12N2.C5H10O2/c1-24-12-22-11-19(24)20(25-2)17-8-14-4-3-7-23-18(14)9-13-5-6-15(21)10-16(13)17;1-7-4-2-6-3-5-7;1-5(2,3)7-4-6/h3-8,10-12,18,20,23H,9H2,1-2H3;6H,2-5H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine?
tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine has a molecular weight of 556.15 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene;1-methylpiperazine is sourced from PubChem (CID 142277960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).