3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

C23H30N6O2 — CID 134163778

IUPAC3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(N)ncc32)CC1
InChIInChI=1S/C23H30N6O2/c1-27-8-10-28(11-9-27)14-15-2-7-18-19(12-15)22(31)29(16-3-5-17(30)6-4-16)21-20(18)13-25-23(24)26-21/h2,7,12-13,16-17,30H,3-6,8-11,14H2,1H3,(H2,24,25,26)
InChIKeyBKJOTFKVFFCPJX-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.75
Rot. Bonds3

About 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163778) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
PubChem CID134163778
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(N)ncc32)CC1
InChIInChI=1S/C23H30N6O2/c1-27-8-10-28(11-9-27)14-15-2-7-18-19(12-15)22(31)29(16-3-5-17(30)6-4-16)21-20(18)13-25-23(24)26-21/h2,7,12-13,16-17,30H,3-6,8-11,14H2,1H3,(H2,24,25,26)
InChIKeyBKJOTFKVFFCPJX-UHFFFAOYSA-N
XLogP1.75
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (CID 134163778) is 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is CN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(N)ncc32)CC1.
What is the InChIKey of 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is BKJOTFKVFFCPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-27-8-10-28(11-9-27)14-15-2-7-18-19(12-15)22(31)29(16-3-5-17(30)6-4-16)21-20(18)13-25-23(24)26-21/h2,7,12-13,16-17,30H,3-6,8-11,14H2,1H3,(H2,24,25,26).
What are the key properties of 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 422.53 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).