(1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide

C34H43NO2 — CID 126502086

About (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide

(1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide (PubChem CID 126502086) has the molecular formula C34H43NO2 and a molecular weight of 497.72 g/mol. Its IUPAC name is (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide.

Molecular Properties

• Compound Name: (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
• PubChem CID: 126502086
• Molecular Formula: C34H43NO2
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.33
• IUPAC Name: (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
• SMILES: CC[N+]([O-])(C(C)C)[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccccc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
• InChI: InChI=1S/C34H43NO2/c1-5-35(36,23(2)3)29-13-12-27-21-28-16-17-32(4)30(26-11-10-24-8-6-7-9-25(24)20-26)14-15-31(32)34(28)19-18-33(27,22-29)37-34/h6-11,16,20-21,23,29-31H,5,12-15,17-19,22H2,1-4H3/t29-,30-,31-,32-,33-,34-,35?/m1/s1
• InChIKey: JGBFLFKRNFWYRM-USMMCZEHSA-N
• XLogP: 8.19
• TPSA: 32.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?

The IUPAC name of (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide (CID 126502086) is (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide.

What is the SMILES notation for (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?

The canonical SMILES for (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide is CC[N+]([O-])(C(C)C)[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccccc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.

What is the InChIKey of (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?

The InChIKey is JGBFLFKRNFWYRM-USMMCZEHSA-N. The full InChI is InChI=1S/C34H43NO2/c1-5-35(36,23(2)3)29-13-12-27-21-28-16-17-32(4)30(26-11-10-24-8-6-7-9-25(24)20-26)14-15-31(32)34(28)19-18-33(27,22-29)37-34/h6-11,16,20-21,23,29-31H,5,12-15,17-19,22H2,1-4H3/t29-,30-,31-,32-,33-,34-,35?/m1/s1.

What are the key properties of (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?

(1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide has a molecular weight of 497.72 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide is sourced from PubChem (CID 126502086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).