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

C19H30N6O2 — CID 134822724

IUPAC1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one
SMILESCC(C)OC1CCC2NNC(c3cc(N4CCN(C)C(=O)C4)ncn3)C2C1
InChIInChI=1S/C19H30N6O2/c1-12(2)27-13-4-5-15-14(8-13)19(23-22-15)16-9-17(21-11-20-16)25-7-6-24(3)18(26)10-25/h9,11-15,19,22-23H,4-8,10H2,1-3H3
InChIKeyYGXVKCKBKRFALN-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.87
Rot. Bonds4

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

1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one (PubChem CID 134822724) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-methyl-4-[6-(5-propan-2-yloxy-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-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one
PubChem CID134822724
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one
SMILESCC(C)OC1CCC2NNC(c3cc(N4CCN(C)C(=O)C4)ncn3)C2C1
InChIInChI=1S/C19H30N6O2/c1-12(2)27-13-4-5-15-14(8-13)19(23-22-15)16-9-17(21-11-20-16)25-7-6-24(3)18(26)10-25/h9,11-15,19,22-23H,4-8,10H2,1-3H3
InChIKeyYGXVKCKBKRFALN-UHFFFAOYSA-N
XLogP0.87
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-(5-propan-2-yloxy-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-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one (CID 134822724) is 1-methyl-4-[6-(5-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one is CC(C)OC1CCC2NNC(c3cc(N4CCN(C)C(=O)C4)ncn3)C2C1.
What is the InChIKey of 1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one?
The InChIKey is YGXVKCKBKRFALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-12(2)27-13-4-5-15-14(8-13)19(23-22-15)16-9-17(21-11-20-16)25-7-6-24(3)18(26)10-25/h9,11-15,19,22-23H,4-8,10H2,1-3H3.
What are the key properties of 1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one?
1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one has a molecular weight of 374.49 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 134822724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).