ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate

C37H40BrClN4O3 — CID 59884709

About ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate

ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate (PubChem CID 59884709) has the molecular formula C37H40BrClN4O3 and a molecular weight of 704.11 g/mol. Its IUPAC name is ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate
• PubChem CID: 59884709
• Molecular Formula: C37H40BrClN4O3
• Molecular Weight: 704.11 g/mol
• Exact Mass: 702.20
• IUPAC Name: ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(=O)N(CCCn1cccc1)Cc1ccccc1
• InChI: InChI=1S/C37H40BrClN4O3/c1-2-46-37(45)43-20-15-28(34-32-14-13-31(39)22-27(32)11-12-29-21-30(38)24-40-35(29)34)23-33(43)36(44)42(25-26-9-4-3-5-10-26)19-8-18-41-16-6-7-17-41/h3-7,9-10,13-14,16-17,21-22,24,28,33-34H,2,8,11-12,15,18-20,23,25H2,1H3/t28?,33?,34-/m0/s1
• InChIKey: MHBJPTLNEBZKQT-FKWDAJKLSA-N
• XLogP: 7.89
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.11
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate (CID 59884709) is ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(=O)N(CCCn1cccc1)Cc1ccccc1.

What is the InChIKey of ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate?

The InChIKey is MHBJPTLNEBZKQT-FKWDAJKLSA-N. The full InChI is InChI=1S/C37H40BrClN4O3/c1-2-46-37(45)43-20-15-28(34-32-14-13-31(39)22-27(32)11-12-29-21-30(38)24-40-35(29)34)23-33(43)36(44)42(25-26-9-4-3-5-10-26)19-8-18-41-16-6-7-17-41/h3-7,9-10,13-14,16-17,21-22,24,28,33-34H,2,8,11-12,15,18-20,23,25H2,1H3/t28?,33?,34-/m0/s1.

What are the key properties of ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate?

ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate has a molecular weight of 704.11 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59884709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).