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

C30H38ClN5O2 — CID 142252057

IUPACtert-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
SMILESCCc1nccn1CC1=CC2=CC=CN(C)C2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H38ClN5O2/c1-6-26-32-11-13-36(26)20-22-18-21-8-7-12-33(5)27(21)28(24-10-9-23(31)19-25(22)24)34-14-16-35(17-15-34)29(37)38-30(2,3)4/h7-13,18-19,27-28H,6,14-17,20H2,1-5H3
InChIKeySTKKCEWZOUMTPY-UHFFFAOYSA-N
MW536.12 g/mol
LogP5.54
Rot. Bonds4

About 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

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 (PubChem CID 142252057) has the molecular formula C30H38ClN5O2 and a molecular weight of 536.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142252057
Molecular FormulaC30H38ClN5O2
Molecular Weight536.12 g/mol
Exact Mass535.27
IUPAC Nametert-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
SMILESCCc1nccn1CC1=CC2=CC=CN(C)C2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H38ClN5O2/c1-6-26-32-11-13-36(26)20-22-18-21-8-7-12-33(5)27(21)28(24-10-9-23(31)19-25(22)24)34-14-16-35(17-15-34)29(37)38-30(2,3)4/h7-13,18-19,27-28H,6,14-17,20H2,1-5H3
InChIKeySTKKCEWZOUMTPY-UHFFFAOYSA-N
XLogP5.54
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59677233
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
1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 11569691
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-(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
tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate);methane
CID 160797362
tert-butyl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 159296800
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-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2-ethylimidazol-1-yl)piperidine-1-carboxylate
CID 23084136
tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 159692981
tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nccn1CC1=CC2=CC=CN(C)C2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is STKKCEWZOUMTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-6-26-32-11-13-36(26)20-22-18-21-8-7-12-33(5)27(21)28(24-10-9-23(31)19-25(22)24)34-14-16-35(17-15-34)29(37)38-30(2,3)4/h7-13,18-19,27-28H,6,14-17,20H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 536.12 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142252057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).