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

C42H49ClN4O6 — CID 175340912

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175340912) has the molecular formula C42H49ClN4O6 and a molecular weight of 741.33 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175340912
• Molecular Formula: C42H49ClN4O6
• Molecular Weight: 741.33 g/mol
• Exact Mass: 740.33
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: CC1(C)C(c2ccccc2)=CC=C(OCCCN2CC[C@@H](O)C2)C1COc1cc(OCc2cncc(C#N)c2)c(CN2CCCC[C@H]2C(=O)O)cc1Cl
• InChI: InChI=1S/C42H49ClN4O6/c1-42(2)34(31-9-4-3-5-10-31)12-13-38(51-18-8-15-46-17-14-33(48)26-46)35(42)28-53-40-21-39(52-27-30-19-29(22-44)23-45-24-30)32(20-36(40)43)25-47-16-7-6-11-37(47)41(49)50/h3-5,9-10,12-13,19-21,23-24,33,35,37,48H,6-8,11,14-18,25-28H2,1-2H3,(H,49,50)/t33-,35?,37+/m1/s1
• InChIKey: COBLKOGUSKSJDH-QWQIXTEASA-N
• XLogP: 7.10
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.33
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 175340912) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is CC1(C)C(c2ccccc2)=CC=C(OCCCN2CC[C@@H](O)C2)C1COc1cc(OCc2cncc(C#N)c2)c(CN2CCCC[C@H]2C(=O)O)cc1Cl.

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

The InChIKey is COBLKOGUSKSJDH-QWQIXTEASA-N. The full InChI is InChI=1S/C42H49ClN4O6/c1-42(2)34(31-9-4-3-5-10-31)12-13-38(51-18-8-15-46-17-14-33(48)26-46)35(42)28-53-40-21-39(52-27-30-19-29(22-44)23-45-24-30)32(20-36(40)43)25-47-16-7-6-11-37(47)41(49)50/h3-5,9-10,12-13,19-21,23-24,33,35,37,48H,6-8,11,14-18,25-28H2,1-2H3,(H,49,50)/t33-,35?,37+/m1/s1.

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 741.33 g/mol, XLogP of 7.10, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175340912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).