6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile

C29H35N5O2 — CID 135292230

About 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile

6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 135292230) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 135292230
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile
• SMILES: C=Cc1cc(-c2c(C3CC3)nc(N3CCN(C(=O)/C=C/CCO)C(C(C)C)C3)c(C#N)c2C)ccn1
• InChI: InChI=1S/C29H35N5O2/c1-5-23-16-22(11-12-31-23)27-20(4)24(17-30)29(32-28(27)21-9-10-21)33-13-14-34(25(18-33)19(2)3)26(36)8-6-7-15-35/h5-6,8,11-12,16,19,21,25,35H,1,7,9-10,13-15,18H2,2-4H3/b8-6+
• InChIKey: ANCHWJDKYOOLSP-SOFGYWHQSA-N
• XLogP: 4.46
• TPSA: 93.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile (CID 135292230) is 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile is C=Cc1cc(-c2c(C3CC3)nc(N3CCN(C(=O)/C=C/CCO)C(C(C)C)C3)c(C#N)c2C)ccn1.

What is the InChIKey of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile?

The InChIKey is ANCHWJDKYOOLSP-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-5-23-16-22(11-12-31-23)27-20(4)24(17-30)29(32-28(27)21-9-10-21)33-13-14-34(25(18-33)19(2)3)26(36)8-6-7-15-35/h5-6,8,11-12,16,19,21,25,35H,1,7,9-10,13-15,18H2,2-4H3/b8-6+.

What are the key properties of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile?

6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 485.63 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-[(E)-5-hydroxypent-2-enoyl]-3-propan-2-ylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 135292230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).