tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate

C28H39N5O2 — CID 122695904

About tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate (PubChem CID 122695904) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
• PubChem CID: 122695904
• Molecular Formula: C28H39N5O2
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.31
• IUPAC Name: tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
• SMILES: C=Cc1ccc2c(c1)CN(C1CCC(NC(=O)OC(C)(C)C)CC1)c1nc(NCCCC)ncc1-2
• InChI: InChI=1S/C28H39N5O2/c1-6-8-15-29-26-30-17-24-23-14-9-19(7-2)16-20(23)18-33(25(24)32-26)22-12-10-21(11-13-22)31-27(34)35-28(3,4)5/h7,9,14,16-17,21-22H,2,6,8,10-13,15,18H2,1,3-5H3,(H,31,34)(H,29,30,32)
• InChIKey: GOICLOLIFZOQHF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate (CID 122695904) is tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate is C=Cc1ccc2c(c1)CN(C1CCC(NC(=O)OC(C)(C)C)CC1)c1nc(NCCCC)ncc1-2.

What is the InChIKey of tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate?

The InChIKey is GOICLOLIFZOQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-6-8-15-29-26-30-17-24-23-14-9-19(7-2)16-20(23)18-33(25(24)32-26)22-12-10-21(11-13-22)31-27(34)35-28(3,4)5/h7,9,14,16-17,21-22H,2,6,8,10-13,15,18H2,1,3-5H3,(H,31,34)(H,29,30,32).

What are the key properties of tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 122695904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).