tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C36H45N7O5 — CID 155678962

About tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 155678962) has the molecular formula C36H45N7O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155678962
• Molecular Formula: C36H45N7O5
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.35
• IUPAC Name: tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CC(=O)Oc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)C2)c2ccccc2c1
• InChI: InChI=1S/C36H45N7O5/c1-24(44)47-28-19-25-9-6-7-11-29(25)32(20-28)41-16-13-30-31(22-41)38-34(46-23-27-10-8-15-40(27)5)39-33(30)42-17-18-43(26(21-42)12-14-37)35(45)48-36(2,3)4/h6-7,9,11,19-20,26-27H,8,10,12-13,15-18,21-23H2,1-5H3/t26-,27-/m0/s1
• InChIKey: PGRORGZGSAYQHY-SVBPBHIXSA-N
• XLogP: 4.93
• TPSA: 124.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 155678962) is tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(=O)Oc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)C2)c2ccccc2c1.

What is the InChIKey of tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is PGRORGZGSAYQHY-SVBPBHIXSA-N. The full InChI is InChI=1S/C36H45N7O5/c1-24(44)47-28-19-25-9-6-7-11-29(25)32(20-28)41-16-13-30-31(22-41)38-34(46-23-27-10-8-15-40(27)5)39-33(30)42-17-18-43(26(21-42)12-14-37)35(45)48-36(2,3)4/h6-7,9,11,19-20,26-27H,8,10,12-13,15-18,21-23H2,1-5H3/t26-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 655.80 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155678962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).