2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone

C25H32N2O4 — CID 10180714

About 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone

2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 10180714) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
• PubChem CID: 10180714
• Molecular Formula: C25H32N2O4
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.24
• IUPAC Name: 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
• SMILES: COc1ccc([C@@H]2CN(C(=O)CN)C[C@@]2(C)[C@@H](C)O)cc1OC1Cc2ccccc2C1
• InChI: InChI=1S/C25H32N2O4/c1-16(28)25(2)15-27(24(29)13-26)14-21(25)19-8-9-22(30-3)23(12-19)31-20-10-17-6-4-5-7-18(17)11-20/h4-9,12,16,20-21,28H,10-11,13-15,26H2,1-3H3/t16-,21+,25+/m1/s1
• InChIKey: XHOVIFAIPIKCNC-RQYMNKHTSA-N
• XLogP: 2.51
• TPSA: 85.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone?

The IUPAC name of 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone (CID 10180714) is 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone is COc1ccc([C@@H]2CN(C(=O)CN)C[C@@]2(C)[C@@H](C)O)cc1OC1Cc2ccccc2C1.

What is the InChIKey of 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone?

The InChIKey is XHOVIFAIPIKCNC-RQYMNKHTSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-16(28)25(2)15-27(24(29)13-26)14-21(25)19-8-9-22(30-3)23(12-19)31-20-10-17-6-4-5-7-18(17)11-20/h4-9,12,16,20-21,28H,10-11,13-15,26H2,1-3H3/t16-,21+,25+/m1/s1.

What are the key properties of 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone?

2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 424.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 10180714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).