tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate

C31H43ClN4O2 — CID 142251818

About tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate

tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate (PubChem CID 142251818) has the molecular formula C31H43ClN4O2 and a molecular weight of 539.16 g/mol. Its IUPAC name is tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate
• PubChem CID: 142251818
• Molecular Formula: C31H43ClN4O2
• Molecular Weight: 539.16 g/mol
• Exact Mass: 538.31
• IUPAC Name: tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate
• SMILES: CN(/C=C\N)CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)C2C1=CC=CN2C
• InChI: InChI=1S/C31H43ClN4O2/c1-31(2,3)38-30(37)36-17-12-22(13-18-36)28-26-11-10-25(32)21-24(26)20-23(8-6-15-34(4)19-14-33)27-9-7-16-35(5)29(27)28/h7,9-11,14,16,19-22,28-29H,6,8,12-13,15,17-18,33H2,1-5H3/b19-14-
• InChIKey: OXWRFLWDDZIBKT-RGEXLXHISA-N
• XLogP: 6.36
• TPSA: 62.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.16
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate (CID 142251818) is tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate is CN(/C=C\N)CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)C2C1=CC=CN2C.

What is the InChIKey of tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate?

The InChIKey is OXWRFLWDDZIBKT-RGEXLXHISA-N. The full InChI is InChI=1S/C31H43ClN4O2/c1-31(2,3)38-30(37)36-17-12-22(13-18-36)28-26-11-10-25(32)21-24(26)20-23(8-6-15-34(4)19-14-33)27-9-7-16-35(5)29(27)28/h7,9-11,14,16,19-22,28-29H,6,8,12-13,15,17-18,33H2,1-5H3/b19-14-.

What are the key properties of tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate has a molecular weight of 539.16 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[9-[3-[[(Z)-2-aminoethenyl]-methylamino]propyl]-13-chloro-4-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142251818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).