methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate

C44H53ClN4O6 — CID 175341128

About methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate

methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate (PubChem CID 175341128) has the molecular formula C44H53ClN4O6 and a molecular weight of 769.38 g/mol. Its IUPAC name is methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate
• PubChem CID: 175341128
• Molecular Formula: C44H53ClN4O6
• Molecular Weight: 769.38 g/mol
• Exact Mass: 768.37
• IUPAC Name: methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate
• SMILES: COC(=O)C1(C)CCCCN1Cc1cc(Cl)c(OCC2(OCCCN3CC[C@@H](O)C3)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C44H53ClN4O6/c1-42(2)37(34-12-6-5-7-13-34)14-10-17-44(42,55-21-11-18-48-20-15-36(50)29-48)31-54-40-24-39(53-30-33-22-32(25-46)26-47-27-33)35(23-38(40)45)28-49-19-9-8-16-43(49,3)41(51)52-4/h5-7,10,12-14,17,22-24,26-27,36,50H,8-9,11,15-16,18-21,28-31H2,1-4H3/t36-,43?,44?/m1/s1
• InChIKey: GKVUCJOLDJNPQZ-FCIONJCDSA-N
• XLogP: 7.37
• TPSA: 117.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.38
LogP ≤ 5	7.37
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 methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate?

The IUPAC name of methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate (CID 175341128) is methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate.

What is the SMILES notation for methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate?

The canonical SMILES for methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate is COC(=O)C1(C)CCCCN1Cc1cc(Cl)c(OCC2(OCCCN3CC[C@@H](O)C3)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1.

What is the InChIKey of methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate?

The InChIKey is GKVUCJOLDJNPQZ-FCIONJCDSA-N. The full InChI is InChI=1S/C44H53ClN4O6/c1-42(2)37(34-12-6-5-7-13-34)14-10-17-44(42,55-21-11-18-48-20-15-36(50)29-48)31-54-40-24-39(53-30-33-22-32(25-46)26-47-27-33)35(23-38(40)45)28-49-19-9-8-16-43(49,3)41(51)52-4/h5-7,10,12-14,17,22-24,26-27,36,50H,8-9,11,15-16,18-21,28-31H2,1-4H3/t36-,43?,44?/m1/s1.

What are the key properties of methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate?

methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate has a molecular weight of 769.38 g/mol, XLogP of 7.37, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]-2-methylpiperidine-2-carboxylate is sourced from PubChem (CID 175341128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).