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

C19H29N5O — CID 134823023

IUPAC4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESCC(C)=CC1CCC2NNC(c3cc(N4CCOCC4)ncn3)C2C1
InChIInChI=1S/C19H29N5O/c1-13(2)9-14-3-4-16-15(10-14)19(23-22-16)17-11-18(21-12-20-17)24-5-7-25-8-6-24/h9,11-12,14-16,19,22-23H,3-8,10H2,1-2H3
InChIKeyKAZJONQCINOXCK-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.21
Rot. Bonds3

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

4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (PubChem CID 134823023) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
PubChem CID134823023
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESCC(C)=CC1CCC2NNC(c3cc(N4CCOCC4)ncn3)C2C1
InChIInChI=1S/C19H29N5O/c1-13(2)9-14-3-4-16-15(10-14)19(23-22-16)17-11-18(21-12-20-17)24-5-7-25-8-6-24/h9,11-12,14-16,19,22-23H,3-8,10H2,1-2H3
InChIKeyKAZJONQCINOXCK-UHFFFAOYSA-N
XLogP2.21
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.21
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 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (CID 134823023) is 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is CC(C)=CC1CCC2NNC(c3cc(N4CCOCC4)ncn3)C2C1.
What is the InChIKey of 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The InChIKey is KAZJONQCINOXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-13(2)9-14-3-4-16-15(10-14)19(23-22-16)17-11-18(21-12-20-17)24-5-7-25-8-6-24/h9,11-12,14-16,19,22-23H,3-8,10H2,1-2H3.
What are the key properties of 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine has a molecular weight of 343.48 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 134823023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).