3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one

C28H38N6O3 — CID 134163804

IUPAC3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(N4CCN(C5COC5)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H38N6O3/c1-2-3-10-29-28-30-16-25-23-9-6-20(32-11-13-33(14-12-32)21-17-37-18-21)15-24(23)27(36)34(26(25)31-28)19-4-7-22(35)8-5-19/h6,9,15-16,19,21-22,35H,2-5,7-8,10-14,17-18H2,1H3,(H,29,30,31)
InChIKeyAJJULNUGBXUJNC-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.15
Rot. Bonds7

About 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one

3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163804) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one
PubChem CID134163804
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(N4CCN(C5COC5)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H38N6O3/c1-2-3-10-29-28-30-16-25-23-9-6-20(32-11-13-33(14-12-32)21-17-37-18-21)15-24(23)27(36)34(26(25)31-28)19-4-7-22(35)8-5-19/h6,9,15-16,19,21-22,35H,2-5,7-8,10-14,17-18H2,1H3,(H,29,30,31)
InChIKeyAJJULNUGBXUJNC-UHFFFAOYSA-N
XLogP3.15
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one (CID 134163804) is 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one is CCCCNc1ncc2c3ccc(N4CCN(C5COC5)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1.
What is the InChIKey of 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is AJJULNUGBXUJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-2-3-10-29-28-30-16-25-23-9-6-20(32-11-13-33(14-12-32)21-17-37-18-21)15-24(23)27(36)34(26(25)31-28)19-4-7-22(35)8-5-19/h6,9,15-16,19,21-22,35H,2-5,7-8,10-14,17-18H2,1H3,(H,29,30,31).
What are the key properties of 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one?
3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 506.65 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).