1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one

C20H30N6O — CID 134823021

IUPAC1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
SMILESCC(C)=CC1CCC2NNC(c3cc(N4CCN(C)C(=O)C4)ncn3)C2C1
InChIInChI=1S/C20H30N6O/c1-13(2)8-14-4-5-16-15(9-14)20(24-23-16)17-10-18(22-12-21-17)26-7-6-25(3)19(27)11-26/h8,10,12,14-16,20,23-24H,4-7,9,11H2,1-3H3
InChIKeyNCUMUCIYWMQHIR-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.65
Rot. Bonds3

About 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one

1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one (PubChem CID 134823021) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
PubChem CID134823021
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
SMILESCC(C)=CC1CCC2NNC(c3cc(N4CCN(C)C(=O)C4)ncn3)C2C1
InChIInChI=1S/C20H30N6O/c1-13(2)8-14-4-5-16-15(9-14)20(24-23-16)17-10-18(22-12-21-17)26-7-6-25(3)19(27)11-26/h8,10,12,14-16,20,23-24H,4-7,9,11H2,1-3H3
InChIKeyNCUMUCIYWMQHIR-UHFFFAOYSA-N
XLogP1.65
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one (CID 134823021) is 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one is CC(C)=CC1CCC2NNC(c3cc(N4CCN(C)C(=O)C4)ncn3)C2C1.
What is the InChIKey of 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is NCUMUCIYWMQHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-13(2)8-14-4-5-16-15(9-14)20(24-23-16)17-10-18(22-12-21-17)26-7-6-25(3)19(27)11-26/h8,10,12,14-16,20,23-24H,4-7,9,11H2,1-3H3.
What are the key properties of 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one?
1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 370.50 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 134823021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).