[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone

C26H34N4O3 — CID 90295080

About [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone

[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 90295080) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone
• PubChem CID: 90295080
• Molecular Formula: C26H34N4O3
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.26
• IUPAC Name: [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone
• SMILES: [H]/N=C/c1c(N2CCN(C(=O)c3ccco3)[C@H](C(C)C)C2)nc(C2CC2)c2c1CC(C)(C)OC2
• InChI: InChI=1S/C26H34N4O3/c1-16(2)21-14-29(9-10-30(21)25(31)22-6-5-11-32-22)24-19(13-27)18-12-26(3,4)33-15-20(18)23(28-24)17-7-8-17/h5-6,11,13,16-17,21,27H,7-10,12,14-15H2,1-4H3/b27-13+/t21-/m0/s1
• InChIKey: KZDOBDYMIPDXIP-HFLRGAGPSA-N
• XLogP: 4.39
• TPSA: 82.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone?

The IUPAC name of [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone (CID 90295080) is [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone.

What is the SMILES notation for [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone?

The canonical SMILES for [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone is [H]/N=C/c1c(N2CCN(C(=O)c3ccco3)[C@H](C(C)C)C2)nc(C2CC2)c2c1CC(C)(C)OC2.

What is the InChIKey of [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone?

The InChIKey is KZDOBDYMIPDXIP-HFLRGAGPSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-16(2)21-14-29(9-10-30(21)25(31)22-6-5-11-32-22)24-19(13-27)18-12-26(3,4)33-15-20(18)23(28-24)17-7-8-17/h5-6,11,13,16-17,21,27H,7-10,12,14-15H2,1-4H3/b27-13+/t21-/m0/s1.

What are the key properties of [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone?

[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 450.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 90295080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).