tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane

C27H36ClN3O3 — CID 142277885

IUPACtert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane
SMILESCC.CC(=O)C1=CC2=CC=CNC2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C25H30ClN3O3.C2H6/c1-16(30)20-14-17-6-5-9-27-22(17)23(19-8-7-18(26)15-21(19)20)28-10-12-29(13-11-28)24(31)32-25(2,3)4;1-2/h5-9,14-15,22-23,27H,10-13H2,1-4H3;1-2H3
InChIKeyZPLWARZAONRPGP-UHFFFAOYSA-N
MW486.06 g/mol
LogP5.36
Rot. Bonds2

About tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane

tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane (PubChem CID 142277885) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane
PubChem CID142277885
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC Nametert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane
SMILESCC.CC(=O)C1=CC2=CC=CNC2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C25H30ClN3O3.C2H6/c1-16(30)20-14-17-6-5-9-27-22(17)23(19-8-7-18(26)15-21(19)20)28-10-12-29(13-11-28)24(31)32-25(2,3)4;1-2/h5-9,14-15,22-23,27H,10-13H2,1-4H3;1-2H3
InChIKeyZPLWARZAONRPGP-UHFFFAOYSA-N
XLogP5.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 142252057
tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59122677
tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922687
tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(3,5-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene
CID 142278130
tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122588
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate
CID 142252124
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 59677121
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl piperazine-1-carboxylate;[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methyl]urea
CID 142278042
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane (CID 142277885) is tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane is CC.CC(=O)C1=CC2=CC=CNC2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane?
The InChIKey is ZPLWARZAONRPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3.C2H6/c1-16(30)20-14-17-6-5-9-27-22(17)23(19-8-7-18(26)15-21(19)20)28-10-12-29(13-11-28)24(31)32-25(2,3)4;1-2/h5-9,14-15,22-23,27H,10-13H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane?
tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane has a molecular weight of 486.06 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(10-acetyl-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane is sourced from PubChem (CID 142277885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).