[(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane

C27H40N4O3 — CID 160906256

About [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane

[(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane (PubChem CID 160906256) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane.

Molecular Properties

• Compound Name: [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane
• PubChem CID: 160906256
• Molecular Formula: C27H40N4O3
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.31
• IUPAC Name: [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane
• SMILES: C#N.CCC.Cc1occc1C(=O)N1CCN(c2cc3c(cn2)COC(C)(C)C3)C[C@H]1C(C)C
• InChI: InChI=1S/C23H31N3O3.C3H8.CHN/c1-15(2)20-13-25(7-8-26(20)22(27)19-6-9-28-16(19)3)21-10-17-11-23(4,5)29-14-18(17)12-24-21;1-3-2;1-2/h6,9-10,12,15,20H,7-8,11,13-14H2,1-5H3;3H2,1-2H3;1H/t20-;;/m0../s1
• InChIKey: SQEHDPQUEKDRGZ-FJSYBICCSA-N
• XLogP: 5.38
• TPSA: 82.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane?

The IUPAC name of [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane (CID 160906256) is [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane.

What is the SMILES notation for [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane?

The canonical SMILES for [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane is C#N.CCC.Cc1occc1C(=O)N1CCN(c2cc3c(cn2)COC(C)(C)C3)C[C@H]1C(C)C.

What is the InChIKey of [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane?

The InChIKey is SQEHDPQUEKDRGZ-FJSYBICCSA-N. The full InChI is InChI=1S/C23H31N3O3.C3H8.CHN/c1-15(2)20-13-25(7-8-26(20)22(27)19-6-9-28-16(19)3)21-10-17-11-23(4,5)29-14-18(17)12-24-21;1-3-2;1-2/h6,9-10,12,15,20H,7-8,11,13-14H2,1-5H3;3H2,1-2H3;1H/t20-;;/m0../s1.

What are the key properties of [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane?

[(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane has a molecular weight of 468.64 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-(3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone;formonitrile;propane is sourced from PubChem (CID 160906256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).