ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

C27H26BrNO2 — CID 11947376

About ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (PubChem CID 11947376) has the molecular formula C27H26BrNO2 and a molecular weight of 476.41 g/mol. Its IUPAC name is ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
• PubChem CID: 11947376
• Molecular Formula: C27H26BrNO2
• Molecular Weight: 476.41 g/mol
• Exact Mass: 475.11
• IUPAC Name: ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
• SMILES: CCOC(=O)c1cc2c3c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N3C[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C27H26BrNO2/c1-2-31-27(30)18-13-23-20-6-3-5-17(20)15-29-25(16-9-11-19(28)12-10-16)22-8-4-7-21(22)24(14-18)26(23)29/h3-4,6-7,9-14,17,20-22,25H,2,5,8,15H2,1H3/t17-,20+,21+,22+,25+/m1/s1
• InChIKey: VAYWOFYVTSXXCF-BVMUCEKZSA-N
• XLogP: 6.52
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?

The IUPAC name of ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (CID 11947376) is ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.

What is the SMILES notation for ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?

The canonical SMILES for ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is CCOC(=O)c1cc2c3c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N3C[C@H]1CC=C[C@H]21.

What is the InChIKey of ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?

The InChIKey is VAYWOFYVTSXXCF-BVMUCEKZSA-N. The full InChI is InChI=1S/C27H26BrNO2/c1-2-31-27(30)18-13-23-20-6-3-5-17(20)15-29-25(16-9-11-19(28)12-10-16)22-8-4-7-21(22)24(14-18)26(23)29/h3-4,6-7,9-14,17,20-22,25H,2,5,8,15H2,1H3/t17-,20+,21+,22+,25+/m1/s1.

What are the key properties of ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?

ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate has a molecular weight of 476.41 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is sourced from PubChem (CID 11947376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).