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

C30H37N5O3 — CID 89288323

About 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]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-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile (PubChem CID 89288323) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]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-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile
• PubChem CID: 89288323
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]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)C[C@H]4CCO4)[C@H](C4CC4)C3)c(C#N)c2C)C1
• InChI: InChI=1S/C30H37N5O3/c1-3-26(36)33-11-4-5-22(17-33)28-19(2)24(16-31)30(32-29(28)21-8-9-21)34-12-13-35(25(18-34)20-6-7-20)27(37)15-23-10-14-38-23/h3,5,20-21,23,25H,1,4,6-15,17-18H2,2H3/t23-,25+/m1/s1
• InChIKey: PKCWRSXMVKNMOU-NOZRDPDXSA-N
• XLogP: 3.55
• TPSA: 89.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
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-[2-[(2R)-oxetan-2-yl]acetyl]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-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]-4-methyl-5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)pyridine-3-carbonitrile (CID 89288323) is 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]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-[2-[(2R)-oxetan-2-yl]acetyl]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-[2-[(2R)-oxetan-2-yl]acetyl]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)C[C@H]4CCO4)[C@H](C4CC4)C3)c(C#N)c2C)C1.

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

The InChIKey is PKCWRSXMVKNMOU-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-3-26(36)33-11-4-5-22(17-33)28-19(2)24(16-31)30(32-29(28)21-8-9-21)34-12-13-35(25(18-34)20-6-7-20)27(37)15-23-10-14-38-23/h3,5,20-21,23,25H,1,4,6-15,17-18H2,2H3/t23-,25+/m1/s1.

What are the key properties of 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]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-[2-[(2R)-oxetan-2-yl]acetyl]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 515.66 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]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 89288323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).