1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C35H39ClN6O3 — CID 165174314

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174314) has the molecular formula C35H39ClN6O3 and a molecular weight of 627.19 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-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-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174314
• Molecular Formula: C35H39ClN6O3
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCCOC3CCC4(CC4)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C35H39ClN6O3/c1-3-31(43)42-17-16-41(22-25(42)21-37-2)33-27-11-15-40(30-9-5-7-24-6-4-8-28(36)32(24)30)23-29(27)38-34(39-33)45-19-18-44-26-10-12-35(20-26)13-14-35/h3-9,25-26H,1,10-23H2/t25-,26?/m0/s1
• InChIKey: OCQLZPWXNMCDDY-PMCHYTPCSA-N
• XLogP: 5.70
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-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-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165174314) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-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-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-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-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCCOC3CCC4(CC4)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is OCQLZPWXNMCDDY-PMCHYTPCSA-N. The full InChI is InChI=1S/C35H39ClN6O3/c1-3-31(43)42-17-16-41(22-25(42)21-37-2)33-27-11-15-40(30-9-5-7-24-6-4-8-28(36)32(24)30)23-29(27)38-34(39-33)45-19-18-44-26-10-12-35(20-26)13-14-35/h3-9,25-26H,1,10-23H2/t25-,26?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-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 627.19 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-spiro[2.4]heptan-6-yloxyethoxy)-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 165174314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).