bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone

C49H76N6O7 — CID 69419890

About bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone

bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone (PubChem CID 69419890) has the molecular formula C49H76N6O7 and a molecular weight of 861.18 g/mol. Its IUPAC name is bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
• PubChem CID: 69419890
• Molecular Formula: C49H76N6O7
• Molecular Weight: 861.18 g/mol
• Exact Mass: 860.58
• IUPAC Name: bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
• SMILES: COc1ccc([C@@H]2CN(C3CN(C)CCN3C(=O)N3CCN(C)CC3N3C[C@@H](c4ccc(OC)c(OC5CCCC5)c4)[C@](C)([C@@H](C)O)C3)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1
• InChI: InChI=1S/C49H76N6O7/c1-33(56)48(3)31-52(27-39(48)35-17-19-41(59-7)43(25-35)61-37-13-9-10-14-37)45-29-50(5)21-23-54(45)47(58)55-24-22-51(6)30-46(55)53-28-40(49(4,32-53)34(2)57)36-18-20-42(60-8)44(26-36)62-38-15-11-12-16-38/h17-20,25-26,33-34,37-40,45-46,56-57H,9-16,21-24,27-32H2,1-8H3/t33-,34-,39+,40+,45?,46?,48+,49+/m1/s1
• InChIKey: OCUFSJXEYZGBNU-VETBISPESA-N
• XLogP: 5.89
• TPSA: 113.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.18
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone?

The IUPAC name of bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone (CID 69419890) is bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone.

What is the SMILES notation for bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone?

The canonical SMILES for bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone is COc1ccc([C@@H]2CN(C3CN(C)CCN3C(=O)N3CCN(C)CC3N3C[C@@H](c4ccc(OC)c(OC5CCCC5)c4)[C@](C)([C@@H](C)O)C3)C[C@@]2(C)[C@@H](C)O)cc1OC1CCCC1.

What is the InChIKey of bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone?

The InChIKey is OCUFSJXEYZGBNU-VETBISPESA-N. The full InChI is InChI=1S/C49H76N6O7/c1-33(56)48(3)31-52(27-39(48)35-17-19-41(59-7)43(25-35)61-37-13-9-10-14-37)45-29-50(5)21-23-54(45)47(58)55-24-22-51(6)30-46(55)53-28-40(49(4,32-53)34(2)57)36-18-20-42(60-8)44(26-36)62-38-15-11-12-16-38/h17-20,25-26,33-34,37-40,45-46,56-57H,9-16,21-24,27-32H2,1-8H3/t33-,34-,39+,40+,45?,46?,48+,49+/m1/s1.

What are the key properties of bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone?

bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone has a molecular weight of 861.18 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 69419890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).