ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate

C29H34N2O3 — CID 124540105

About ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate (PubChem CID 124540105) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate
• PubChem CID: 124540105
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)CC1
• InChI: InChI=1S/C29H34N2O3/c1-2-34-29(33)19-12-14-31(15-13-19)28(32)22-10-11-24-23(17-22)25-20-8-9-21(16-20)26(25)27(30-24)18-6-4-3-5-7-18/h3-7,10-11,17,19-21,25-27,30H,2,8-9,12-16H2,1H3/t20-,21-,25-,26-,27-/m0/s1
• InChIKey: BNPNYKOOZUDQGR-UVSMYHIZSA-N
• XLogP: 5.40
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate (CID 124540105) is ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)CC1.

What is the InChIKey of ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate?

The InChIKey is BNPNYKOOZUDQGR-UVSMYHIZSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-2-34-29(33)19-12-14-31(15-13-19)28(32)22-10-11-24-23(17-22)25-20-8-9-21(16-20)26(25)27(30-24)18-6-4-3-5-7-18/h3-7,10-11,17,19-21,25-27,30H,2,8-9,12-16H2,1H3/t20-,21-,25-,26-,27-/m0/s1.

What are the key properties of ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate?

ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(1S,2R,10R,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 124540105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).