1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H40ClN7O2 — CID 165174292

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174292) has the molecular formula C34H40ClN7O2 and a molecular weight of 614.19 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174292
• Molecular Formula: C34H40ClN7O2
• Molecular Weight: 614.19 g/mol
• Exact Mass: 613.29
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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(OCC3(CN(C)C)CCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H40ClN7O2/c1-5-30(43)42-18-17-41(20-25(42)19-36-2)32-26-13-16-40(29-12-7-10-24-9-6-11-27(35)31(24)29)21-28(26)37-33(38-32)44-23-34(14-8-15-34)22-39(3)4/h5-7,9-12,25H,1,8,13-23H2,3-4H3/t25-/m0/s1
• InChIKey: JVBYZPUVSZIIKA-VWLOTQADSA-N
• XLogP: 5.08
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.19
LogP ≤ 5	5.08
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-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165174292) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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(OCC3(CN(C)C)CCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

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

The InChIKey is JVBYZPUVSZIIKA-VWLOTQADSA-N. The full InChI is InChI=1S/C34H40ClN7O2/c1-5-30(43)42-18-17-41(20-25(42)19-36-2)32-26-13-16-40(29-12-7-10-24-9-6-11-27(35)31(24)29)21-28(26)37-33(38-32)44-23-34(14-8-15-34)22-39(3)4/h5-7,9-12,25H,1,8,13-23H2,3-4H3/t25-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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 614.19 g/mol, XLogP of 5.08, 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-[[1-[(dimethylamino)methyl]cyclobutyl]methoxy]-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 165174292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).