1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone

C33H45NO5 — CID 69419905

About 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 69419905) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
• PubChem CID: 69419905
• Molecular Formula: C33H45NO5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.33
• IUPAC Name: 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
• SMILES: COc1ccc(C2CN(C(=O)COCc3ccccc3)CC2(C)[C@@H](C)O)cc1OC1CCC2CCCCC2C1
• InChI: InChI=1S/C33H45NO5/c1-23(35)33(2)22-34(32(36)21-38-20-24-9-5-4-6-10-24)19-29(33)27-14-16-30(37-3)31(18-27)39-28-15-13-25-11-7-8-12-26(25)17-28/h4-6,9-10,14,16,18,23,25-26,28-29,35H,7-8,11-13,15,17,19-22H2,1-3H3/t23-,25?,26?,28?,29?,33?/m1/s1
• InChIKey: MPGRELMITQDFPX-JLEAHCMTSA-N
• XLogP: 5.96
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?

The IUPAC name of 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 69419905) is 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

What is the SMILES notation for 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?

The canonical SMILES for 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is COc1ccc(C2CN(C(=O)COCc3ccccc3)CC2(C)[C@@H](C)O)cc1OC1CCC2CCCCC2C1.

What is the InChIKey of 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?

The InChIKey is MPGRELMITQDFPX-JLEAHCMTSA-N. The full InChI is InChI=1S/C33H45NO5/c1-23(35)33(2)22-34(32(36)21-38-20-24-9-5-4-6-10-24)19-29(33)27-14-16-30(37-3)31(18-27)39-28-15-13-25-11-7-8-12-26(25)17-28/h4-6,9-10,14,16,18,23,25-26,28-29,35H,7-8,11-13,15,17,19-22H2,1-3H3/t23-,25?,26?,28?,29?,33?/m1/s1.

What are the key properties of 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?

1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 535.73 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 69419905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).