1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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

C36H44N6O3 — CID 165173702

About 1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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 165173702) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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: 165173702
• Molecular Formula: C36H44N6O3
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: 1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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+]C[C@H]1CN(c2nc(OC[C@H](C)OC3CCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C36H44N6O3/c1-5-33(43)42-20-19-41(22-28(42)21-37-4)35-30-17-18-40(32-16-10-13-27-12-9-11-25(2)34(27)32)23-31(30)38-36(39-35)44-24-26(3)45-29-14-7-6-8-15-29/h5,9-13,16,26,28-29H,1,6-8,14-15,17-24H2,2-3H3/t26-,28-/m0/s1
• InChIKey: YNZGIMBCVYWBNJ-XCZPVHLTSA-N
• XLogP: 5.74
• 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	608.79
LogP ≤ 5	5.74
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-[2-[(2S)-2-cyclohexyloxypropoxy]-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-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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 165173702) is 1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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+]C[C@H]1CN(c2nc(OC[C@H](C)OC3CCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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 YNZGIMBCVYWBNJ-XCZPVHLTSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-5-33(43)42-20-19-41(22-28(42)21-37-4)35-30-17-18-40(32-16-10-13-27-12-9-11-25(2)34(27)32)23-31(30)38-36(39-35)44-24-26(3)45-29-14-7-6-8-15-29/h5,9-13,16,26,28-29H,1,6-8,14-15,17-24H2,2-3H3/t26-,28-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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 608.79 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-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 165173702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).