tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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

C30H34ClN3O2 — CID 71197742

About tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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-9-[2-(3H-pyrrol-3-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 71197742) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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 Name: tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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: 71197742
• Molecular Formula: C30H34ClN3O2
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.23
• IUPAC Name: tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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
• SMILES: CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC3C=CN=C3)c3cccnc32)CC1
• InChI: InChI=1S/C30H34ClN3O2/c1-30(2,3)36-29(35)34-15-11-21(12-16-34)27-25-9-8-24(31)18-23(25)17-22(7-6-20-10-14-32-19-20)26-5-4-13-33-28(26)27/h4-5,8-10,13-14,17-21,27H,6-7,11-12,15-16H2,1-3H3
• InChIKey: HIEAVGAIHFDNCN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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-9-[2-(3H-pyrrol-3-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 71197742) is tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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-9-[2-(3H-pyrrol-3-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-9-[2-(3H-pyrrol-3-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 CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC3C=CN=C3)c3cccnc32)CC1.

What is the InChIKey of tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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 HIEAVGAIHFDNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-30(2,3)36-29(35)34-15-11-21(12-16-34)27-25-9-8-24(31)18-23(25)17-22(7-6-20-10-14-32-19-20)26-5-4-13-33-28(26)27/h4-5,8-10,13-14,17-21,27H,6-7,11-12,15-16H2,1-3H3.

What are the key properties of tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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-9-[2-(3H-pyrrol-3-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 504.07 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[13-chloro-9-[2-(3H-pyrrol-3-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 71197742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).