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

C32H36ClN7O3 — CID 165173475

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4S)-4-(dimethylamino)oxolan-3-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-[(3S,4S)-4-(dimethylamino)oxolan-3-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 165173475) has the molecular formula C32H36ClN7O3 and a molecular weight of 602.14 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4S)-4-(dimethylamino)oxolan-3-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-[(3S,4S)-4-(dimethylamino)oxolan-3-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: 165173475
• Molecular Formula: C32H36ClN7O3
• Molecular Weight: 602.14 g/mol
• Exact Mass: 601.26
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4S)-4-(dimethylamino)oxolan-3-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]3COC[C@@H]3N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H36ClN7O3/c1-5-29(41)40-15-14-39(17-22(40)16-34-2)31-23-12-13-38(26-11-7-9-21-8-6-10-24(33)30(21)26)18-25(23)35-32(36-31)43-28-20-42-19-27(28)37(3)4/h5-11,22,27-28H,1,12-20H2,3-4H3/t22-,27-,28+/m0/s1
• InChIKey: OXRSHAYUQXHJBD-QLCOJLISSA-N
• XLogP: 3.68
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.14
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(3S,4S)-4-(dimethylamino)oxolan-3-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-[(3S,4S)-4-(dimethylamino)oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173475) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4S)-4-(dimethylamino)oxolan-3-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-[(3S,4S)-4-(dimethylamino)oxolan-3-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-[(3S,4S)-4-(dimethylamino)oxolan-3-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]3COC[C@@H]3N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4S)-4-(dimethylamino)oxolan-3-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 OXRSHAYUQXHJBD-QLCOJLISSA-N. The full InChI is InChI=1S/C32H36ClN7O3/c1-5-29(41)40-15-14-39(17-22(40)16-34-2)31-23-12-13-38(26-11-7-9-21-8-6-10-24(33)30(21)26)18-25(23)35-32(36-31)43-28-20-42-19-27(28)37(3)4/h5-11,22,27-28H,1,12-20H2,3-4H3/t22-,27-,28+/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4S)-4-(dimethylamino)oxolan-3-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-[(3S,4S)-4-(dimethylamino)oxolan-3-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 602.14 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4S)-4-(dimethylamino)oxolan-3-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 165173475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).