carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

C43H47ClN4O6 — CID 161399576

About carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 161399576) has the molecular formula C43H47ClN4O6 and a molecular weight of 751.32 g/mol. Its IUPAC name is carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 161399576
• Molecular Formula: C43H47ClN4O6
• Molecular Weight: 751.32 g/mol
• Exact Mass: 750.32
• IUPAC Name: carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc2c1CCC2Oc1cc(OCc2cncc(C#N)c2)c(CN2CCCCC2)cc1Cl.O=C=O
• InChI: InChI=1S/C42H47ClN4O4.CO2/c1-29-34(8-6-11-39(29)49-19-7-17-47-18-14-33(48)27-47)35-9-5-10-37-36(35)12-13-40(37)51-42-22-41(50-28-31-20-30(23-44)24-45-25-31)32(21-38(42)43)26-46-15-3-2-4-16-46;2-1-3/h5-6,8-11,20-22,24-25,33,40,48H,2-4,7,12-19,26-28H2,1H3;/t33-,40?;/m1./s1
• InChIKey: VUBCKZXSGJCWRT-BLRQEQFOSA-N
• XLogP: 7.47
• TPSA: 125.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.32
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 161399576) is carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc2c1CCC2Oc1cc(OCc2cncc(C#N)c2)c(CN2CCCCC2)cc1Cl.O=C=O.

What is the InChIKey of carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is VUBCKZXSGJCWRT-BLRQEQFOSA-N. The full InChI is InChI=1S/C42H47ClN4O4.CO2/c1-29-34(8-6-11-39(29)49-19-7-17-47-18-14-33(48)27-47)35-9-5-10-37-36(35)12-13-40(37)51-42-22-41(50-28-31-20-30(23-44)24-45-25-31)32(21-38(42)43)26-46-15-3-2-4-16-46;2-1-3/h5-6,8-11,20-22,24-25,33,40,48H,2-4,7,12-19,26-28H2,1H3;/t33-,40?;/m1./s1.

What are the key properties of carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 751.32 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;5-[[4-chloro-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161399576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).