tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

C29H31N5O4 — CID 170542271

About tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 170542271) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 170542271
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(C=O)nc3c2CCC(c2cccc4ccccc24)O3)C[C@@H]1CC#N
• InChI: InChI=1S/C29H31N5O4/c1-29(2,3)38-28(36)34-16-15-33(17-20(34)13-14-30)26-23-11-12-24(37-27(23)32-25(18-35)31-26)22-10-6-8-19-7-4-5-9-21(19)22/h4-10,18,20,24H,11-13,15-17H2,1-3H3/t20-,24?/m0/s1
• InChIKey: GIXCWNYNDGAGRU-QHELBMECSA-N
• XLogP: 4.85
• TPSA: 108.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 170542271) is tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C=O)nc3c2CCC(c2cccc4ccccc24)O3)C[C@@H]1CC#N.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is GIXCWNYNDGAGRU-QHELBMECSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-29(2,3)38-28(36)34-16-15-33(17-20(34)13-14-30)26-23-11-12-24(37-27(23)32-25(18-35)31-26)22-10-6-8-19-7-4-5-9-21(19)22/h4-10,18,20,24H,11-13,15-17H2,1-3H3/t20-,24?/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-(2-formyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 170542271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).