methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate

C33H39ClN6O4 — CID 176735211

About methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate

methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate (PubChem CID 176735211) has the molecular formula C33H39ClN6O4 and a molecular weight of 619.17 g/mol. Its IUPAC name is methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate
• PubChem CID: 176735211
• Molecular Formula: C33H39ClN6O4
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.27
• IUPAC Name: methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate
• SMILES: COC(=O)/C=C/C(=O)N1CC[C@H](N(C)c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
• InChI: InChI=1S/C33H39ClN6O4/c1-37-16-6-9-24(37)21-44-33-35-27-20-39(28-11-5-8-22-7-4-10-26(34)31(22)28)18-15-25(27)32(36-33)38(2)23-14-17-40(19-23)29(41)12-13-30(42)43-3/h4-5,7-8,10-13,23-24H,6,9,14-21H2,1-3H3/b13-12+/t23-,24-/m0/s1
• InChIKey: JHRBWHDNGXQMFR-UZEKWKPYSA-N
• XLogP: 4.09
• TPSA: 91.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate (CID 176735211) is methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CC[C@H](N(C)c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.

What is the InChIKey of methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate?

The InChIKey is JHRBWHDNGXQMFR-UZEKWKPYSA-N. The full InChI is InChI=1S/C33H39ClN6O4/c1-37-16-6-9-24(37)21-44-33-35-27-20-39(28-11-5-8-22-7-4-10-26(34)31(22)28)18-15-25(27)32(36-33)38(2)23-14-17-40(19-23)29(41)12-13-30(42)43-3/h4-5,7-8,10-13,23-24H,6,9,14-21H2,1-3H3/b13-12+/t23-,24-/m0/s1.

What are the key properties of methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate?

methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate has a molecular weight of 619.17 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 176735211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).