2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile

C33H38ClN5O — CID 163867540

About 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile

2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile (PubChem CID 163867540) has the molecular formula C33H38ClN5O and a molecular weight of 556.15 g/mol. Its IUPAC name is 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
• PubChem CID: 163867540
• Molecular Formula: C33H38ClN5O
• Molecular Weight: 556.15 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
• SMILES: C=C1c2ccc(C#CC3CCN(C4CCNCC4)CC3)nc2CN1C1CCC(Oc2ccc(C#N)c(Cl)c2)CC1
• InChI: InChI=1S/C33H38ClN5O/c1-23-31-11-5-26(4-2-24-14-18-38(19-15-24)27-12-16-36-17-13-27)37-33(31)22-39(23)28-6-9-29(10-7-28)40-30-8-3-25(21-35)32(34)20-30/h3,5,8,11,20,24,27-29,36H,1,6-7,9-10,12-19,22H2
• InChIKey: PHYAKOLMIAWWFP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 64.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.15
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile (CID 163867540) is 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile is C=C1c2ccc(C#CC3CCN(C4CCNCC4)CC3)nc2CN1C1CCC(Oc2ccc(C#N)c(Cl)c2)CC1.

What is the InChIKey of 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

The InChIKey is PHYAKOLMIAWWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O/c1-23-31-11-5-26(4-2-24-14-18-38(19-15-24)27-12-16-36-17-13-27)37-33(31)22-39(23)28-6-9-29(10-7-28)40-30-8-3-25(21-35)32(34)20-30/h3,5,8,11,20,24,27-29,36H,1,6-7,9-10,12-19,22H2.

What are the key properties of 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile?

2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile has a molecular weight of 556.15 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[5-methylidene-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 163867540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).