3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride

C25H29Cl2N5O2 — CID 90664947

About 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride

3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride (PubChem CID 90664947) has the molecular formula C25H29Cl2N5O2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
• PubChem CID: 90664947
• Molecular Formula: C25H29Cl2N5O2
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
• SMILES: COc1ccc(N2CCN(CCn3cnc4c(cnc5ccc(C)cc54)c3=O)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C25H27N5O2.2ClH/c1-18-3-8-23-21(15-18)24-22(16-26-23)25(31)30(17-27-24)14-11-28-9-12-29(13-10-28)19-4-6-20(32-2)7-5-19;;/h3-8,15-17H,9-14H2,1-2H3;2*1H
• InChIKey: PQDFARDBWPHVDU-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?

The IUPAC name of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride (CID 90664947) is 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride.

What is the SMILES notation for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?

The canonical SMILES for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride is COc1ccc(N2CCN(CCn3cnc4c(cnc5ccc(C)cc54)c3=O)CC2)cc1.Cl.Cl.

What is the InChIKey of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?

The InChIKey is PQDFARDBWPHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.2ClH/c1-18-3-8-23-21(15-18)24-22(16-26-23)25(31)30(17-27-24)14-11-28-9-12-29(13-10-28)19-4-6-20(32-2)7-5-19;;/h3-8,15-17H,9-14H2,1-2H3;2*1H.

What are the key properties of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride?

3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride has a molecular weight of 502.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride is sourced from PubChem (CID 90664947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).