(1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene

C28H39NO2 — CID 10502303

About (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene

(1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene (PubChem CID 10502303) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene.

Molecular Properties

• Compound Name: (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene
• PubChem CID: 10502303
• Molecular Formula: C28H39NO2
• Molecular Weight: 421.63 g/mol
• Exact Mass: 421.30
• IUPAC Name: (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene
• SMILES: COc1ccc(N2CC=C3[C@@H](C[C@H]4[C@@H]5CC[C@H]6CCCC[C@]6(C)[C@H]5CC[C@]34C)O2)cc1
• InChI: InChI=1S/C28H39NO2/c1-27-15-5-4-6-19(27)7-12-22-23(27)13-16-28(2)24-14-17-29(31-26(24)18-25(22)28)20-8-10-21(30-3)11-9-20/h8-11,14,19,22-23,25-26H,4-7,12-13,15-18H2,1-3H3/t19-,22-,23+,25+,26-,27+,28-/m1/s1
• InChIKey: UFHVKKQHIFOILV-NFRYZJKWSA-N
• XLogP: 6.78
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene?

The IUPAC name of (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene (CID 10502303) is (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene.

What is the SMILES notation for (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene?

The canonical SMILES for (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene is COc1ccc(N2CC=C3[C@@H](C[C@H]4[C@@H]5CC[C@H]6CCCC[C@]6(C)[C@H]5CC[C@]34C)O2)cc1.

What is the InChIKey of (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene?

The InChIKey is UFHVKKQHIFOILV-NFRYZJKWSA-N. The full InChI is InChI=1S/C28H39NO2/c1-27-15-5-4-6-19(27)7-12-22-23(27)13-16-28(2)24-14-17-29(31-26(24)18-25(22)28)20-8-10-21(30-3)11-9-20/h8-11,14,19,22-23,25-26H,4-7,12-13,15-18H2,1-3H3/t19-,22-,23+,25+,26-,27+,28-/m1/s1.

What are the key properties of (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene?

(1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene has a molecular weight of 421.63 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,10S,13S,14S,19R)-6-(4-methoxyphenyl)-10,14-dimethyl-5-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-ene is sourced from PubChem (CID 10502303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).