1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol

C44H60ClN3O6 — CID 138616686

About 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol

1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol (PubChem CID 138616686) has the molecular formula C44H60ClN3O6 and a molecular weight of 762.43 g/mol. Its IUPAC name is 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol
• PubChem CID: 138616686
• Molecular Formula: C44H60ClN3O6
• Molecular Weight: 762.43 g/mol
• Exact Mass: 761.42
• IUPAC Name: 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol
• SMILES: Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCCCN2CC[C@H](O)C2)c(CN[C@@H]2CCCC[C@@H]2O)cc1Cl
• InChI: InChI=1S/C44H60ClN3O6/c1-30-34(8-5-13-41(30)52-24-6-19-47-21-16-32(49)17-22-47)35-9-4-10-37-36(35)14-15-42(37)54-44-27-43(53-25-7-20-48-23-18-33(50)29-48)31(26-38(44)45)28-46-39-11-2-3-12-40(39)51/h4-5,8-10,13,26-27,32-33,39-40,42,46,49-51H,2-3,6-7,11-12,14-25,28-29H2,1H3/t33-,39+,40-,42-/m0/s1
• InChIKey: SUMKPJIVYGYIME-VUWLVISGSA-N
• XLogP: 6.84
• TPSA: 106.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.43
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol?

The IUPAC name of 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol (CID 138616686) is 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol.

What is the SMILES notation for 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol?

The canonical SMILES for 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol is Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCCCN2CC[C@H](O)C2)c(CN[C@@H]2CCCC[C@@H]2O)cc1Cl.

What is the InChIKey of 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol?

The InChIKey is SUMKPJIVYGYIME-VUWLVISGSA-N. The full InChI is InChI=1S/C44H60ClN3O6/c1-30-34(8-5-13-41(30)52-24-6-19-47-21-16-32(49)17-22-47)35-9-4-10-37-36(35)14-15-42(37)54-44-27-43(53-25-7-20-48-23-18-33(50)29-48)31(26-38(44)45)28-46-39-11-2-3-12-40(39)51/h4-5,8-10,13,26-27,32-33,39-40,42,46,49-51H,2-3,6-7,11-12,14-25,28-29H2,1H3/t33-,39+,40-,42-/m0/s1.

What are the key properties of 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol?

1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol has a molecular weight of 762.43 g/mol, XLogP of 6.84, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(1S)-1-[2-chloro-4-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]-5-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 138616686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).