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

C31H37ClN4O2 — CID 59927676

IUPACtert-butyl 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCc1nccn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
InChIInChI=1S/C31H37ClN4O2/c1-21-33-14-18-35(21)15-6-7-23-19-24-20-25(32)9-10-26(24)28(29-27(23)8-5-13-34-29)22-11-16-36(17-12-22)30(37)38-31(2,3)4/h5,8-10,13-14,18-20,22,28H,6-7,11-12,15-17H2,1-4H3
InChIKeyWEENKCNQRIZRQW-UHFFFAOYSA-N
MW533.12 g/mol
LogP7.35
Rot. Bonds5

About tert-butyl 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-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-[3-(2-methylimidazol-1-yl)propyl]-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 59927676) has the molecular formula C31H37ClN4O2 and a molecular weight of 533.12 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-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-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
PubChem CID59927676
Molecular FormulaC31H37ClN4O2
Molecular Weight533.12 g/mol
Exact Mass532.26
IUPAC Nametert-butyl 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCc1nccn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
InChIInChI=1S/C31H37ClN4O2/c1-21-33-14-18-35(21)15-6-7-23-19-24-20-25(32)9-10-26(24)28(29-27(23)8-5-13-34-29)22-11-16-36(17-12-22)30(37)38-31(2,3)4/h5,8-10,13-14,18-20,22,28H,6-7,11-12,15-17H2,1-4H3
InChIKeyWEENKCNQRIZRQW-UHFFFAOYSA-N
XLogP7.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-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-9-[3-(2-methylimidazol-1-yl)propyl]-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-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 59927676) is tert-butyl 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-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-9-[3-(2-methylimidazol-1-yl)propyl]-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-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is Cc1nccn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.
What is the InChIKey of tert-butyl 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-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 WEENKCNQRIZRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O2/c1-21-33-14-18-35(21)15-6-7-23-19-24-20-25(32)9-10-26(24)28(29-27(23)8-5-13-34-29)22-11-16-36(17-12-22)30(37)38-31(2,3)4/h5,8-10,13-14,18-20,22,28H,6-7,11-12,15-17H2,1-4H3.
What are the key properties of tert-butyl 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-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-[3-(2-methylimidazol-1-yl)propyl]-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 533.12 g/mol, XLogP of 7.35, 5 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-9-[3-(2-methylimidazol-1-yl)propyl]-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 59927676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).