1-[(2R)-4-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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

C33H39N7O3 — CID 165173523

About 1-[(2R)-4-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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 165173523) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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: 165173523
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: 1-[(2R)-4-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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(O[C@H]3COC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H39N7O3/c1-6-30(41)40-16-15-39(18-24(40)17-34-3)32-25-13-14-38(27-12-8-11-23-10-7-9-22(2)31(23)27)19-26(25)35-33(36-32)43-29-21-42-20-28(29)37(4)5/h6-12,24,28-29H,1,13-21H2,2,4-5H3/t24-,28+,29-/m0/s1
• InChIKey: JFWVFQYBOGOIQD-DOUMQJFESA-N
• XLogP: 3.33
• 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	581.72
LogP ≤ 5	3.33
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-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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 165173523) is 1-[(2R)-4-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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(O[C@H]3COC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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 JFWVFQYBOGOIQD-DOUMQJFESA-N. The full InChI is InChI=1S/C33H39N7O3/c1-6-30(41)40-16-15-39(18-24(40)17-34-3)32-25-13-14-38(27-12-8-11-23-10-7-9-22(2)31(23)27)19-26(25)35-33(36-32)43-29-21-42-20-28(29)37(4)5/h6-12,24,28-29H,1,13-21H2,2,4-5H3/t24-,28+,29-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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 581.72 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]oxy-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 165173523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).