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

C34H39ClN6O3 — CID 165173811

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-cyclopentyloxypropan-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-cyclopentyloxypropan-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 165173811) has the molecular formula C34H39ClN6O3 and a molecular weight of 615.18 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-cyclopentyloxypropan-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-cyclopentyloxypropan-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: 165173811
• Molecular Formula: C34H39ClN6O3
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-cyclopentyloxypropan-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)COC3CCCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H39ClN6O3/c1-4-31(42)41-18-17-40(20-25(41)19-36-3)33-27-15-16-39(30-14-8-10-24-9-7-13-28(35)32(24)30)21-29(27)37-34(38-33)44-23(2)22-43-26-11-5-6-12-26/h4,7-10,13-14,23,25-26H,1,5-6,11-12,15-22H2,2H3/t23-,25-/m0/s1
• InChIKey: ITUSIONRGQHHIP-ZCYQVOJMSA-N
• XLogP: 5.69
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	5.69
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-cyclopentyloxypropan-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-cyclopentyloxypropan-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 165173811) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-cyclopentyloxypropan-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-cyclopentyloxypropan-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-cyclopentyloxypropan-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)COC3CCCC3)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-cyclopentyloxypropan-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 ITUSIONRGQHHIP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C34H39ClN6O3/c1-4-31(42)41-18-17-40(20-25(41)19-36-3)33-27-15-16-39(30-14-8-10-24-9-7-13-28(35)32(24)30)21-29(27)37-34(38-33)44-23(2)22-43-26-11-5-6-12-26/h4,7-10,13-14,23,25-26H,1,5-6,11-12,15-22H2,2H3/t23-,25-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-cyclopentyloxypropan-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-cyclopentyloxypropan-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 615.18 g/mol, XLogP of 5.69, 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-cyclopentyloxypropan-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 165173811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).