5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile

C47H52ClN5O4 — CID 138616987

About 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile

5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile (PubChem CID 138616987) has the molecular formula C47H52ClN5O4 and a molecular weight of 786.42 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
• PubChem CID: 138616987
• Molecular Formula: C47H52ClN5O4
• Molecular Weight: 786.42 g/mol
• Exact Mass: 785.37
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile
• SMILES: Cc1c(OCCCN2CCC(C)(C)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CN[C@H]2CCC(=O)NC2)cc1Cl
• InChI: InChI=1S/C47H52ClN5O4/c1-31-37(7-5-10-42(31)55-20-6-17-53-18-15-47(2,3)16-19-53)38-8-4-9-40-39(38)12-13-43(40)57-45-25-44(56-30-34-22-32(26-49)21-33(23-34)27-50)35(24-41(45)48)28-51-36-11-14-46(54)52-29-36/h4-5,7-10,21-25,36,43,51H,6,11-20,28-30H2,1-3H3,(H,52,54)/t36-,43-/m0/s1
• InChIKey: FAWCLUQUHUWHJQ-BIMBCEMMSA-N
• XLogP: 8.96
• TPSA: 119.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.42
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile (CID 138616987) is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile is Cc1c(OCCCN2CCC(C)(C)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CN[C@H]2CCC(=O)NC2)cc1Cl.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

The InChIKey is FAWCLUQUHUWHJQ-BIMBCEMMSA-N. The full InChI is InChI=1S/C47H52ClN5O4/c1-31-37(7-5-10-42(31)55-20-6-17-53-18-15-47(2,3)16-19-53)38-8-4-9-40-39(38)12-13-43(40)57-45-25-44(56-30-34-22-32(26-49)21-33(23-34)27-50)35(24-41(45)48)28-51-36-11-14-46(54)52-29-36/h4-5,7-10,21-25,36,43,51H,6,11-20,28-30H2,1-3H3,(H,52,54)/t36-,43-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile?

5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 786.42 g/mol, XLogP of 8.96, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4,4-dimethylpiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(3S)-6-oxopiperidin-3-yl]amino]methyl]phenoxy]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138616987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).