tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

C30H35ClN4O2 — CID 71121404

IUPACtert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN4O2/c1-20-32-13-17-34(20)14-11-22-18-23-6-5-12-33-28(23)27(25-8-7-24(31)19-26(22)25)21-9-15-35(16-10-21)29(36)37-30(2,3)4/h5-8,12-13,17-19,21,27H,9-11,14-16H2,1-4H3
InChIKeyRCOLQLXXZPSVKM-UHFFFAOYSA-N
MW519.09 g/mol
LogP6.96
Rot. Bonds4

About tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-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-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 71121404) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
PubChem CID71121404
Molecular FormulaC30H35ClN4O2
Molecular Weight519.09 g/mol
Exact Mass518.24
IUPAC Nametert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN4O2/c1-20-32-13-17-34(20)14-11-22-18-23-6-5-12-33-28(23)27(25-8-7-24(31)19-26(22)25)21-9-15-35(16-10-21)29(36)37-30(2,3)4/h5-8,12-13,17-19,21,27H,9-11,14-16H2,1-4H3
InChIKeyRCOLQLXXZPSVKM-UHFFFAOYSA-N
XLogP6.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 71121404) is tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is Cc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The InChIKey is RCOLQLXXZPSVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2/c1-20-32-13-17-34(20)14-11-22-18-23-6-5-12-33-28(23)27(25-8-7-24(31)19-26(22)25)21-9-15-35(16-10-21)29(36)37-30(2,3)4/h5-8,12-13,17-19,21,27H,9-11,14-16H2,1-4H3.
What are the key properties of tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-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-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 519.09 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[13-chloro-10-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71121404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).