(E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

C29H36N4O2 — CID 23633806

About (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

(E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 23633806) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
• PubChem CID: 23633806
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
• SMILES: Cc1cccc(/C=C/C(=O)N2CCC(C(O)CN3CCC(c4c[nH]c5ncccc45)CC3)CC2)c1
• InChI: InChI=1S/C29H36N4O2/c1-21-4-2-5-22(18-21)7-8-28(35)33-16-11-24(12-17-33)27(34)20-32-14-9-23(10-15-32)26-19-31-29-25(26)6-3-13-30-29/h2-8,13,18-19,23-24,27,34H,9-12,14-17,20H2,1H3,(H,30,31)/b8-7+
• InChIKey: LDRPOQAUWUMJOX-BQYQJAHWSA-N
• XLogP: 4.36
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (CID 23633806) is (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(/C=C/C(=O)N2CCC(C(O)CN3CCC(c4c[nH]c5ncccc45)CC3)CC2)c1.

What is the InChIKey of (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?

The InChIKey is LDRPOQAUWUMJOX-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-21-4-2-5-22(18-21)7-8-28(35)33-16-11-24(12-17-33)27(34)20-32-14-9-23(10-15-32)26-19-31-29-25(26)6-3-13-30-29/h2-8,13,18-19,23-24,27,34H,9-12,14-17,20H2,1H3,(H,30,31)/b8-7+.

What are the key properties of (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?

(E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 472.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[1-hydroxy-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 23633806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).