3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde

C28H39N5O2 — CID 122695859

About 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde

3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde (PubChem CID 122695859) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde.

Molecular Properties

• Compound Name: 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde
• PubChem CID: 122695859
• Molecular Formula: C28H39N5O2
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.31
• IUPAC Name: 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde
• SMILES: C=C(NC1CCC(N2Cc3cc(C=O)ccc3-c3cnc(NCCCC)nc32)CC1)OC(C)(C)C
• InChI: InChI=1S/C28H39N5O2/c1-6-7-14-29-27-30-16-25-24-13-8-20(18-34)15-21(24)17-33(26(25)32-27)23-11-9-22(10-12-23)31-19(2)35-28(3,4)5/h8,13,15-16,18,22-23,31H,2,6-7,9-12,14,17H2,1,3-5H3,(H,29,30,32)
• InChIKey: OBFOOWDKPHHKHM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde?

The IUPAC name of 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde (CID 122695859) is 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde.

What is the SMILES notation for 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde?

The canonical SMILES for 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde is C=C(NC1CCC(N2Cc3cc(C=O)ccc3-c3cnc(NCCCC)nc32)CC1)OC(C)(C)C.

What is the InChIKey of 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde?

The InChIKey is OBFOOWDKPHHKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-6-7-14-29-27-30-16-25-24-13-8-20(18-34)15-21(24)17-33(26(25)32-27)23-11-9-22(10-12-23)31-19(2)35-28(3,4)5/h8,13,15-16,18,22-23,31H,2,6-7,9-12,14,17H2,1,3-5H3,(H,29,30,32).

What are the key properties of 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde?

3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde has a molecular weight of 477.65 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde is sourced from PubChem (CID 122695859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).