[(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone

C28H37NO5 — CID 71215282

About [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone

[(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 71215282) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
• PubChem CID: 71215282
• Molecular Formula: C28H37NO5
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.27
• IUPAC Name: [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
• SMILES: COc1ccc([C@@H]2CN(C(=O)C3CCOC3)C[C@@]2(C)[C@@H](C)O)cc1OC1CC2C=CC=CC2C1
• InChI: InChI=1S/C28H37NO5/c1-18(30)28(2)17-29(27(31)22-10-11-33-16-22)15-24(28)21-8-9-25(32-3)26(14-21)34-23-12-19-6-4-5-7-20(19)13-23/h4-9,14,18-20,22-24,30H,10-13,15-17H2,1-3H3/t18-,19?,20?,22?,23?,24+,28+/m1/s1
• InChIKey: MJNVEUPZIFXJPT-POOBCDEYSA-N
• XLogP: 3.94
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone?

The IUPAC name of [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone (CID 71215282) is [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone.

What is the SMILES notation for [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone?

The canonical SMILES for [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone is COc1ccc([C@@H]2CN(C(=O)C3CCOC3)C[C@@]2(C)[C@@H](C)O)cc1OC1CC2C=CC=CC2C1.

What is the InChIKey of [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone?

The InChIKey is MJNVEUPZIFXJPT-POOBCDEYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-18(30)28(2)17-29(27(31)22-10-11-33-16-22)15-24(28)21-8-9-25(32-3)26(14-21)34-23-12-19-6-4-5-7-20(19)13-23/h4-9,14,18-20,22-24,30H,10-13,15-17H2,1-3H3/t18-,19?,20?,22?,23?,24+,28+/m1/s1.

What are the key properties of [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone?

[(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 467.61 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 71215282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).