tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate

C33H48N6O3 — CID 122695854

About tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate (PubChem CID 122695854) has the molecular formula C33H48N6O3 and a molecular weight of 576.79 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
• PubChem CID: 122695854
• Molecular Formula: C33H48N6O3
• Molecular Weight: 576.79 g/mol
• Exact Mass: 576.38
• IUPAC Name: tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
• SMILES: CCCCNc1ncc2c3ccc(CNC4CCCCC4)cc3c(=O)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2n1
• InChI: InChI=1S/C33H48N6O3/c1-5-6-18-34-31-36-21-28-26-17-12-22(20-35-23-10-8-7-9-11-23)19-27(26)30(40)39(29(28)38-31)25-15-13-24(14-16-25)37-32(41)42-33(2,3)4/h12,17,19,21,23-25,35H,5-11,13-16,18,20H2,1-4H3,(H,37,41)(H,34,36,38)
• InChIKey: LYFMPDACPICQRK-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.79
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate (CID 122695854) is tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate is CCCCNc1ncc2c3ccc(CNC4CCCCC4)cc3c(=O)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2n1.

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

The InChIKey is LYFMPDACPICQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O3/c1-5-6-18-34-31-36-21-28-26-17-12-22(20-35-23-10-8-7-9-11-23)19-27(26)30(40)39(29(28)38-31)25-15-13-24(14-16-25)37-32(41)42-33(2,3)4/h12,17,19,21,23-25,35H,5-11,13-16,18,20H2,1-4H3,(H,37,41)(H,34,36,38).

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

tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate has a molecular weight of 576.79 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 122695854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).