5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one

C45H63ClN2O3 — CID 166894560

About 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one

5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one (PubChem CID 166894560) has the molecular formula C45H63ClN2O3 and a molecular weight of 715.46 g/mol. Its IUPAC name is 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one.

Molecular Properties

• Compound Name: 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one
• PubChem CID: 166894560
• Molecular Formula: C45H63ClN2O3
• Molecular Weight: 715.46 g/mol
• Exact Mass: 714.45
• IUPAC Name: 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one
• SMILES: CCCc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5C(C)(C)C)c4C)cccc32)c(Cl)cc1CNCC(CCC)CCC(C)=O
• InChI: InChI=1S/C45H63ClN2O3/c1-8-13-33(20-19-31(3)49)29-47-30-35-27-40(46)43(28-34(35)14-9-2)51-42-22-21-38-37(16-10-17-39(38)42)36-15-11-18-41(32(36)4)50-26-12-24-48-25-23-44(48)45(5,6)7/h10-11,15-18,27-28,33,42,44,47H,8-9,12-14,19-26,29-30H2,1-7H3/t33?,42-,44?/m0/s1
• InChIKey: PJKUSBIILCOLFQ-ITLHPMGTSA-N
• XLogP: 11.10
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.46
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one?

The IUPAC name of 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one (CID 166894560) is 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one.

What is the SMILES notation for 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one?

The canonical SMILES for 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one is CCCc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5C(C)(C)C)c4C)cccc32)c(Cl)cc1CNCC(CCC)CCC(C)=O.

What is the InChIKey of 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one?

The InChIKey is PJKUSBIILCOLFQ-ITLHPMGTSA-N. The full InChI is InChI=1S/C45H63ClN2O3/c1-8-13-33(20-19-31(3)49)29-47-30-35-27-40(46)43(28-34(35)14-9-2)51-42-22-21-38-37(16-10-17-39(38)42)36-15-11-18-41(32(36)4)50-26-12-24-48-25-23-44(48)45(5,6)7/h10-11,15-18,27-28,33,42,44,47H,8-9,12-14,19-26,29-30H2,1-7H3/t33?,42-,44?/m0/s1.

What are the key properties of 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one?

5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one has a molecular weight of 715.46 g/mol, XLogP of 11.10, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[4-[[(1S)-4-[3-[3-(2-tert-butylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-propylphenyl]methylamino]methyl]octan-2-one is sourced from PubChem (CID 166894560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).