tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C36H42ClN7O4 — CID 170425895

About tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 170425895) has the molecular formula C36H42ClN7O4 and a molecular weight of 672.23 g/mol. Its IUPAC name is tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 170425895
• Molecular Formula: C36H42ClN7O4
• Molecular Weight: 672.23 g/mol
• Exact Mass: 671.30
• IUPAC Name: tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCN(C(=O)OC(C)(C)C)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C36H42ClN7O4/c1-5-31(45)44-19-18-42(21-26(44)12-15-38)33-27-14-17-41(30-11-7-9-25-8-6-10-28(37)32(25)30)22-29(27)39-34(40-33)47-23-24-13-16-43(20-24)35(46)48-36(2,3)4/h5-11,24,26H,1,12-14,16-23H2,2-4H3
• InChIKey: KDYHBCVVABXROF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 115.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.23
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 170425895) is tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is C=CC(=O)N1CCN(c2nc(OCC3CCN(C(=O)OC(C)(C)C)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

The InChIKey is KDYHBCVVABXROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN7O4/c1-5-31(45)44-19-18-42(21-26(44)12-15-38)33-27-14-17-41(30-11-7-9-25-8-6-10-28(37)32(25)30)22-29(27)39-34(40-33)47-23-24-13-16-43(20-24)35(46)48-36(2,3)4/h5-11,24,26H,1,12-14,16-23H2,2-4H3.

What are the key properties of tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 672.23 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170425895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).