1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C36H45N7O2 — CID 165173292

About 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173292) has the molecular formula C36H45N7O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173292
• Molecular Formula: C36H45N7O2
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.36
• IUPAC Name: 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OCCN(C)C3CCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C36H45N7O2/c1-5-33(44)43-20-19-42(24-29(43)23-37-3)35-30-17-18-41(32-16-10-13-27-12-9-11-26(2)34(27)32)25-31(30)38-36(39-35)45-22-21-40(4)28-14-7-6-8-15-28/h5,9-13,16,28-29H,1,6-8,14-15,17-25H2,2,4H3
• InChIKey: HSPBIVSKSDUYRN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173292) is 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OCCN(C)C3CCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HSPBIVSKSDUYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O2/c1-5-33(44)43-20-19-42(24-29(43)23-37-3)35-30-17-18-41(32-16-10-13-27-12-9-11-26(2)34(27)32)25-31(30)38-36(39-35)45-22-21-40(4)28-14-7-6-8-15-28/h5,9-13,16,28-29H,1,6-8,14-15,17-25H2,2,4H3.

What are the key properties of 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 607.80 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165173292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).