(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one

C27H30ClN5O3 — CID 142595046

About (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one (PubChem CID 142595046) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one
• PubChem CID: 142595046
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one
• SMILES: COC/C=C/C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C27H30ClN5O3/c1-35-17-5-10-24(34)31-13-15-32(16-14-31)26-20-11-12-33(18-22(20)29-27(30-26)36-2)23-9-4-7-19-6-3-8-21(28)25(19)23/h3-10H,11-18H2,1-2H3/b10-5+
• InChIKey: JYZAUKWJUXVRPC-BJMVGYQFSA-N
• XLogP: 3.71
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one (CID 142595046) is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one?

The canonical SMILES for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one is COC/C=C/C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.

What is the InChIKey of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one?

The InChIKey is JYZAUKWJUXVRPC-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-35-17-5-10-24(34)31-13-15-32(16-14-31)26-20-11-12-33(18-22(20)29-27(30-26)36-2)23-9-4-7-19-6-3-8-21(28)25(19)23/h3-10H,11-18H2,1-2H3/b10-5+.

What are the key properties of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one?

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one has a molecular weight of 508.02 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one is sourced from PubChem (CID 142595046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).