methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate

C24H36N4O4 — CID 71137210

About methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate

methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate (PubChem CID 71137210) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate
• PubChem CID: 71137210
• Molecular Formula: C24H36N4O4
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.27
• IUPAC Name: methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate
• SMILES: COC(=O)CC(=O)N1CCN(c2nc(C3CC3)c3c(c2N)CC(C)(C)OC3)C[C@H]1C(C)C
• InChI: InChI=1S/C24H36N4O4/c1-14(2)18-12-27(8-9-28(18)19(29)10-20(30)31-5)23-21(25)16-11-24(3,4)32-13-17(16)22(26-23)15-6-7-15/h14-15,18H,6-13,25H2,1-5H3/t18-/m0/s1
• InChIKey: QGKZVJRLMPHXKO-SFHVURJKSA-N
• XLogP: 2.63
• TPSA: 97.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate (CID 71137210) is methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate.

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

The canonical SMILES for methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCN(c2nc(C3CC3)c3c(c2N)CC(C)(C)OC3)C[C@H]1C(C)C.

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

The InChIKey is QGKZVJRLMPHXKO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-14(2)18-12-27(8-9-28(18)19(29)10-20(30)31-5)23-21(25)16-11-24(3,4)32-13-17(16)22(26-23)15-6-7-15/h14-15,18H,6-13,25H2,1-5H3/t18-/m0/s1.

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

methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate has a molecular weight of 444.58 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2R)-4-(5-amino-8-cyclopropyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 71137210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).