6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile

C28H35N5O3 — CID 89288383

About 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile (PubChem CID 89288383) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile
• PubChem CID: 89288383
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCC=C(c2c(C3CC3)nc(N3CCN(C(=O)CCO)[C@H](C4CC4)C3)c(C#N)c2C)C1
• InChI: InChI=1S/C28H35N5O3/c1-3-24(35)31-11-4-5-21(16-31)26-18(2)22(15-29)28(30-27(26)20-8-9-20)32-12-13-33(25(36)10-14-34)23(17-32)19-6-7-19/h3,5,19-20,23,34H,1,4,6-14,16-17H2,2H3/t23-/m0/s1
• InChIKey: NKIYWEOPAVHDLD-QHCPKHFHSA-N
• XLogP: 2.75
• TPSA: 100.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	2.75
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-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile?

The IUPAC name of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile (CID 89288383) is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile?

The canonical SMILES for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile is C=CC(=O)N1CCC=C(c2c(C3CC3)nc(N3CCN(C(=O)CCO)[C@H](C4CC4)C3)c(C#N)c2C)C1.

What is the InChIKey of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile?

The InChIKey is NKIYWEOPAVHDLD-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-3-24(35)31-11-4-5-21(16-31)26-18(2)22(15-29)28(30-27(26)20-8-9-20)32-12-13-33(25(36)10-14-34)23(17-32)19-6-7-19/h3,5,19-20,23,34H,1,4,6-14,16-17H2,2H3/t23-/m0/s1.

What are the key properties of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile?

6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile has a molecular weight of 489.62 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 89288383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).