(E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one

C34H48N8O2 — CID 158744947

About (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 158744947) has the molecular formula C34H48N8O2 and a molecular weight of 600.81 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one
• PubChem CID: 158744947
• Molecular Formula: C34H48N8O2
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.39
• IUPAC Name: (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](C)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C34H48N8O2/c1-24-18-27(39(7)20-24)23-44-34-36-30-22-40(31-11-8-10-25(2)26(31)3)15-13-29(30)33(37-34)41-16-17-42(28(21-41)19-35-4)32(43)12-9-14-38(5)6/h8-12,24,27-28H,13-23H2,1-3,5-7H3/b12-9+/t24-,27+,28+/m1/s1
• InChIKey: GEZQHJAORYDNNR-VWXUQFMISA-N
• XLogP: 3.43
• TPSA: 72.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	3.43
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 (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one (CID 158744947) is (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](C)CN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?

The InChIKey is GEZQHJAORYDNNR-VWXUQFMISA-N. The full InChI is InChI=1S/C34H48N8O2/c1-24-18-27(39(7)20-24)23-44-34-36-30-22-40(31-11-8-10-25(2)26(31)3)15-13-29(30)33(37-34)41-16-17-42(28(21-41)19-35-4)32(43)12-9-14-38(5)6/h8-12,24,27-28H,13-23H2,1-3,5-7H3/b12-9+/t24-,27+,28+/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 600.81 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 158744947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).