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

C33H39N7O3 — CID 165174253

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

1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174253) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174253
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: 1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OCCN(C)C3COC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H39N7O3/c1-5-30(41)40-15-14-39(19-25(40)18-34-3)32-27-12-13-38(29-11-7-10-24-9-6-8-23(2)31(24)29)20-28(27)35-33(36-32)43-17-16-37(4)26-21-42-22-26/h5-11,25-26H,1,12-22H2,2,4H3
• InChIKey: BUOGZILXYOKCBE-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 165174253) is 1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OCCN(C)C3COC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

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

The InChIKey is BUOGZILXYOKCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-5-30(41)40-15-14-39(19-25(40)18-34-3)32-27-12-13-38(29-11-7-10-24-9-6-8-23(2)31(24)29)20-28(27)35-33(36-32)43-17-16-37(4)26-21-42-22-26/h5-11,25-26H,1,12-22H2,2,4H3.

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

1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 581.72 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165174253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).