3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one

C25H32N6O2 — CID 134163812

IUPAC3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(N4CCNCC4)cc3c(=O)n(C3CCC(=O)CC3)c2n1
InChIInChI=1S/C25H32N6O2/c1-2-3-10-27-25-28-16-22-20-9-6-18(30-13-11-26-12-14-30)15-21(20)24(33)31(23(22)29-25)17-4-7-19(32)8-5-17/h6,9,15-17,26H,2-5,7-8,10-14H2,1H3,(H,27,28,29)
InChIKeyZHDSEZKUKCXQEI-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.25
Rot. Bonds6

About 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one

3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163812) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
PubChem CID134163812
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(N4CCNCC4)cc3c(=O)n(C3CCC(=O)CC3)c2n1
InChIInChI=1S/C25H32N6O2/c1-2-3-10-27-25-28-16-22-20-9-6-18(30-13-11-26-12-14-30)15-21(20)24(33)31(23(22)29-25)17-4-7-19(32)8-5-17/h6,9,15-17,26H,2-5,7-8,10-14H2,1H3,(H,27,28,29)
InChIKeyZHDSEZKUKCXQEI-UHFFFAOYSA-N
XLogP3.25
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one (CID 134163812) is 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one is CCCCNc1ncc2c3ccc(N4CCNCC4)cc3c(=O)n(C3CCC(=O)CC3)c2n1.
What is the InChIKey of 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is ZHDSEZKUKCXQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-2-3-10-27-25-28-16-22-20-9-6-18(30-13-11-26-12-14-30)15-21(20)24(33)31(23(22)29-25)17-4-7-19(32)8-5-17/h6,9,15-17,26H,2-5,7-8,10-14H2,1H3,(H,27,28,29).
What are the key properties of 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one?
3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 448.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).