N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C16H22N6O2 — CID 172669482

IUPACN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nnc2nc(C)ccn12
InChIInChI=1S/C16H22N6O2/c1-9-3-4-22-14(20-21-16(22)18-9)15(23)19-12-5-10-7-17-8-11(10)6-13(12)24-2/h3-4,10-13,17H,5-8H2,1-2H3,(H,19,23)/t10-,11+,12-,13-/m0/s1
InChIKeyAVQDJQNWEPHWII-RNJOBUHISA-N
MW330.39 g/mol
LogP0.18
Rot. Bonds3

About N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 172669482) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID172669482
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nnc2nc(C)ccn12
InChIInChI=1S/C16H22N6O2/c1-9-3-4-22-14(20-21-16(22)18-9)15(23)19-12-5-10-7-17-8-11(10)6-13(12)24-2/h3-4,10-13,17H,5-8H2,1-2H3,(H,19,23)/t10-,11+,12-,13-/m0/s1
InChIKeyAVQDJQNWEPHWII-RNJOBUHISA-N
XLogP0.18
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 172669482) is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is CO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nnc2nc(C)ccn12.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is AVQDJQNWEPHWII-RNJOBUHISA-N. The full InChI is InChI=1S/C16H22N6O2/c1-9-3-4-22-14(20-21-16(22)18-9)15(23)19-12-5-10-7-17-8-11(10)6-13(12)24-2/h3-4,10-13,17H,5-8H2,1-2H3,(H,19,23)/t10-,11+,12-,13-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172669482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).