3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one

C28H38N6O2 — CID 134163843

IUPAC3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
SMILESCN1CCN(c2ccc3c(c2)c(=O)n(C2CCC(C)(O)CC2)c2nc(NCCC4CC4)ncc32)CC1
InChIInChI=1S/C28H38N6O2/c1-28(36)10-7-20(8-11-28)34-25-24(18-30-27(31-25)29-12-9-19-3-4-19)22-6-5-21(17-23(22)26(34)35)33-15-13-32(2)14-16-33/h5-6,17-20,36H,3-4,7-16H2,1-2H3,(H,29,30,31)
InChIKeyQJJKGUWWYVTFQP-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.77
Rot. Bonds6

About 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one

3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163843) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
PubChem CID134163843
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
SMILESCN1CCN(c2ccc3c(c2)c(=O)n(C2CCC(C)(O)CC2)c2nc(NCCC4CC4)ncc32)CC1
InChIInChI=1S/C28H38N6O2/c1-28(36)10-7-20(8-11-28)34-25-24(18-30-27(31-25)29-12-9-19-3-4-19)22-6-5-21(17-23(22)26(34)35)33-15-13-32(2)14-16-33/h5-6,17-20,36H,3-4,7-16H2,1-2H3,(H,29,30,31)
InChIKeyQJJKGUWWYVTFQP-UHFFFAOYSA-N
XLogP3.77
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163804
3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
CID 134163812
8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163839
[4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
CID 138504125
3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
CID 138514403
tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate
CID 134163908
formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 160841030
3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163784
3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 166723890
3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 134163912
3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
CID 145439602
3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163939

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one (CID 134163843) is 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one is CN1CCN(c2ccc3c(c2)c(=O)n(C2CCC(C)(O)CC2)c2nc(NCCC4CC4)ncc32)CC1.
What is the InChIKey of 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is QJJKGUWWYVTFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-28(36)10-7-20(8-11-28)34-25-24(18-30-27(31-25)29-12-9-19-3-4-19)22-6-5-21(17-23(22)26(34)35)33-15-13-32(2)14-16-33/h5-6,17-20,36H,3-4,7-16H2,1-2H3,(H,29,30,31).
What are the key properties of 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one?
3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 490.65 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).