(1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C30H33NO4 — CID 10073499

About (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 10073499) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

• Compound Name: (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
• PubChem CID: 10073499
• Molecular Formula: C30H33NO4
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.24
• IUPAC Name: (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
• SMILES: COc1ccc2c(c1OC)[C@]13CCN(C)C(C2)[C@]1(OCc1ccc2ccccc2c1)CCC(=O)C3
• InChI: InChI=1S/C30H33NO4/c1-31-15-14-29-18-24(32)12-13-30(29,35-19-20-8-9-21-6-4-5-7-22(21)16-20)26(31)17-23-10-11-25(33-2)28(34-3)27(23)29/h4-11,16,26H,12-15,17-19H2,1-3H3/t26?,29-,30-/m1/s1
• InChIKey: LJGNNTQVCORNBI-FHSDPKPXSA-N
• XLogP: 5.06
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?

The IUPAC name of (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 10073499) is (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

What is the SMILES notation for (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?

The canonical SMILES for (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1OC)[C@]13CCN(C)C(C2)[C@]1(OCc1ccc2ccccc2c1)CCC(=O)C3.

What is the InChIKey of (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?

The InChIKey is LJGNNTQVCORNBI-FHSDPKPXSA-N. The full InChI is InChI=1S/C30H33NO4/c1-31-15-14-29-18-24(32)12-13-30(29,35-19-20-8-9-21-6-4-5-7-22(21)16-20)26(31)17-23-10-11-25(33-2)28(34-3)27(23)29/h4-11,16,26H,12-15,17-19H2,1-3H3/t26?,29-,30-/m1/s1.

What are the key properties of (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?

(1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 471.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 10073499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).