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

C36H41ClN6O3 — CID 165173058

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173058) has the molecular formula C36H41ClN6O3 and a molecular weight of 641.22 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173058
• Molecular Formula: C36H41ClN6O3
• Molecular Weight: 641.22 g/mol
• Exact Mass: 640.29
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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(O[C@@H](C)COC3CCC4(CC4)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C36H41ClN6O3/c1-4-32(44)43-18-17-42(21-26(43)20-38-3)34-28-12-16-41(31-10-6-8-25-7-5-9-29(37)33(25)31)22-30(28)39-35(40-34)46-24(2)23-45-27-11-13-36(19-27)14-15-36/h4-10,24,26-27H,1,11-23H2,2H3/t24-,26-,27?/m0/s1
• InChIKey: WPAJDGQPQBOATI-OGUPFJCYSA-N
• XLogP: 6.08
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.22
LogP ≤ 5	6.08
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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173058) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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(O[C@@H](C)COC3CCC4(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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WPAJDGQPQBOATI-OGUPFJCYSA-N. The full InChI is InChI=1S/C36H41ClN6O3/c1-4-32(44)43-18-17-42(21-26(43)20-38-3)34-28-12-16-41(31-10-6-8-25-7-5-9-29(37)33(25)31)22-30(28)39-35(40-34)46-24(2)23-45-27-11-13-36(19-27)14-15-36/h4-10,24,26-27H,1,11-23H2,2H3/t24-,26-,27?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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 641.22 g/mol, XLogP of 6.08, 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-[(2S)-1-spiro[2.4]heptan-6-yloxypropan-2-yl]oxy-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 165173058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).