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;hydrochloride

C16H23ClN6O2 — CID 172911238

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;hydrochloride
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nnc2nc(C)ccn12.Cl
InChIInChI=1S/C16H22N6O2.ClH/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);1H/t10-,11+,12-,13-;/m0./s1
InChIKeyWWHYXAPCWZTJBI-BYVSKJIISA-N
MW366.85 g/mol
LogP0.60
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;hydrochloride

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;hydrochloride (PubChem CID 172911238) has the molecular formula C16H23ClN6O2 and a molecular weight of 366.85 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;hydrochloride.

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;hydrochloride
PubChem CID172911238
Molecular FormulaC16H23ClN6O2
Molecular Weight366.85 g/mol
Exact Mass366.16
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;hydrochloride
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nnc2nc(C)ccn12.Cl
InChIInChI=1S/C16H22N6O2.ClH/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);1H/t10-,11+,12-,13-;/m0./s1
InChIKeyWWHYXAPCWZTJBI-BYVSKJIISA-N
XLogP0.60
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 50.60
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 172911238) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nnc2nc(C)ccn12.Cl.
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;hydrochloride?
The InChIKey is WWHYXAPCWZTJBI-BYVSKJIISA-N. The full InChI is InChI=1S/C16H22N6O2.ClH/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);1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 0.60, 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;hydrochloride is sourced from PubChem (CID 172911238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).