[4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate

C28H39N7O3 — CID 138504125

About [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate

[4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate (PubChem CID 138504125) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate.

Molecular Properties

• Compound Name: [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
• PubChem CID: 138504125
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
• SMILES: CCCCNc1ncc2c3ccc(N4CCN(C)CC4)cc3c(=O)n(CC3CCC(OC(N)=O)CC3)c2n1
• InChI: InChI=1S/C28H39N7O3/c1-3-4-11-30-28-31-17-24-22-10-7-20(34-14-12-33(2)13-15-34)16-23(22)26(36)35(25(24)32-28)18-19-5-8-21(9-6-19)38-27(29)37/h7,10,16-17,19,21H,3-6,8-9,11-15,18H2,1-2H3,(H2,29,37)(H,30,31,32)
• InChIKey: HNOSOBWMZZPGGT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate?

The IUPAC name of [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate (CID 138504125) is [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate.

What is the SMILES notation for [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate?

The canonical SMILES for [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate is CCCCNc1ncc2c3ccc(N4CCN(C)CC4)cc3c(=O)n(CC3CCC(OC(N)=O)CC3)c2n1.

What is the InChIKey of [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate?

The InChIKey is HNOSOBWMZZPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-3-4-11-30-28-31-17-24-22-10-7-20(34-14-12-33(2)13-15-34)16-23(22)26(36)35(25(24)32-28)18-19-5-8-21(9-6-19)38-27(29)37/h7,10,16-17,19,21H,3-6,8-9,11-15,18H2,1-2H3,(H2,29,37)(H,30,31,32).

What are the key properties of [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate?

[4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate has a molecular weight of 521.67 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate is sourced from PubChem (CID 138504125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).