5-[[4-chloro-5-[[(1S)-4-[3-[3-[(2R,5S)-2,5-dimethylpyrrolidin-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

C46H50ClN5O4 — CID 138617015

About 5-[[4-chloro-5-[[(1S)-4-[3-[3-[(2R,5S)-2,5-dimethylpyrrolidin-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-[(2R,5S)-2,5-dimethylpyrrolidin-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 138617015) has the molecular formula C46H50ClN5O4 and a molecular weight of 772.39 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[3-[3-[(2R,5S)-2,5-dimethylpyrrolidin-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-[(2R,5S)-2,5-dimethylpyrrolidin-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: 138617015
• Molecular Formula: C46H50ClN5O4
• Molecular Weight: 772.39 g/mol
• Exact Mass: 771.36
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[3-[3-[(2R,5S)-2,5-dimethylpyrrolidin-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(OCCCN2[C@H](C)CC[C@@H]2C)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CN[C@H]2CCC(=O)NC2)cc1Cl
• InChI: InChI=1S/C46H50ClN5O4/c1-29-11-12-30(2)52(29)17-6-18-54-42-10-5-7-37(31(42)3)38-8-4-9-40-39(38)14-15-43(40)56-45-23-44(55-28-34-20-32(24-48)19-33(21-34)25-49)35(22-41(45)47)26-50-36-13-16-46(53)51-27-36/h4-5,7-10,19-23,29-30,36,43,50H,6,11-18,26-28H2,1-3H3,(H,51,53)/t29-,30+,36-,43-/m0/s1
• InChIKey: MBVAGARUTDXBQO-APGLEGNASA-N
• XLogP: 8.71
• TPSA: 119.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.39
LogP ≤ 5	8.71
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-[(2R,5S)-2,5-dimethylpyrrolidin-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-[(2R,5S)-2,5-dimethylpyrrolidin-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 138617015) is 5-[[4-chloro-5-[[(1S)-4-[3-[3-[(2R,5S)-2,5-dimethylpyrrolidin-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-[(2R,5S)-2,5-dimethylpyrrolidin-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-[(2R,5S)-2,5-dimethylpyrrolidin-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(OCCCN2[C@H](C)CC[C@@H]2C)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-[(2R,5S)-2,5-dimethylpyrrolidin-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 MBVAGARUTDXBQO-APGLEGNASA-N. The full InChI is InChI=1S/C46H50ClN5O4/c1-29-11-12-30(2)52(29)17-6-18-54-42-10-5-7-37(31(42)3)38-8-4-9-40-39(38)14-15-43(40)56-45-23-44(55-28-34-20-32(24-48)19-33(21-34)25-49)35(22-41(45)47)26-50-36-13-16-46(53)51-27-36/h4-5,7-10,19-23,29-30,36,43,50H,6,11-18,26-28H2,1-3H3,(H,51,53)/t29-,30+,36-,43-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-[3-[3-[(2R,5S)-2,5-dimethylpyrrolidin-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-[(2R,5S)-2,5-dimethylpyrrolidin-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 772.39 g/mol, XLogP of 8.71, 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-[(2R,5S)-2,5-dimethylpyrrolidin-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 138617015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).