2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C25H35N5O4 — CID 29105278

About 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 29105278) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 29105278
• Molecular Formula: C25H35N5O4
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.27
• IUPAC Name: 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2
• InChI: InChI=1S/C25H35N5O4/c1-16(2)21-20-15-34-25(3,4)12-18(20)19(13-26)22(28-21)29-7-9-30(10-8-29)24(32)23(31)27-14-17-6-5-11-33-17/h16-17H,5-12,14-15H2,1-4H3,(H,27,31)/t17-/m0/s1
• InChIKey: HYHNFWMWMDDTIM-KRWDZBQOSA-N
• XLogP: 1.87
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 29105278) is 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2.

What is the InChIKey of 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is HYHNFWMWMDDTIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-16(2)21-20-15-34-25(3,4)12-18(20)19(13-26)22(28-21)29-7-9-30(10-8-29)24(32)23(31)27-14-17-6-5-11-33-17/h16-17H,5-12,14-15H2,1-4H3,(H,27,31)/t17-/m0/s1.

What are the key properties of 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 29105278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).