tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C29H30N6O2 — CID 155630338

About tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155630338) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 155630338
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2ncnc3cc(-c4cccc5cccc(C)c45)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H30N6O2/c1-19-8-6-9-20-10-7-11-22(26(19)20)24-14-25-23(16-31-24)27(33-18-32-25)34-12-13-35(21(17-34)15-30-5)28(36)37-29(2,3)4/h6-11,14,16,18,21H,12-13,15,17H2,1-4H3/t21-/m0/s1
• InChIKey: NIJOSFSHORNKKK-NRFANRHFSA-N
• XLogP: 5.50
• TPSA: 75.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155630338) is tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2ncnc3cc(-c4cccc5cccc(C)c45)ncc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is NIJOSFSHORNKKK-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-19-8-6-9-20-10-7-11-22(26(19)20)24-14-25-23(16-31-24)27(33-18-32-25)34-12-13-35(21(17-34)15-30-5)28(36)37-29(2,3)4/h6-11,14,16,18,21H,12-13,15,17H2,1-4H3/t21-/m0/s1.

What are the key properties of tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155630338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).