(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C17H25N5O — CID 154813133

IUPAC(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C17H25N5O/c1-20-7-5-18-17(20)12-21-10-13-8-15(22-6-3-4-19-22)16(23-2)9-14(13)11-21/h3-7,13-16H,8-12H2,1-2H3/t13-,14+,15-,16-/m0/s1
InChIKeyBLVRUHJOPRVUAH-FZKCQIBNSA-N
MW315.42 g/mol
LogP1.71
Rot. Bonds4

About (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813133) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813133
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C17H25N5O/c1-20-7-5-18-17(20)12-21-10-13-8-15(22-6-3-4-19-22)16(23-2)9-14(13)11-21/h3-7,13-16H,8-12H2,1-2H3/t13-,14+,15-,16-/m0/s1
InChIKeyBLVRUHJOPRVUAH-FZKCQIBNSA-N
XLogP1.71
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

rel-(3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-6-(1H-pyrazol-1-yl)octahydro-1H-isoindol-5-ol
CID 172666796
(4aS,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97511907
(4aR,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124244244
(4aS,7S,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124244245
(4aR,7S,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124244246
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 125193007
4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131660351
2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812904
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812931
(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812943
(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812955
(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154813001

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813133) is (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CO[C@H]1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cccn1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is BLVRUHJOPRVUAH-FZKCQIBNSA-N. The full InChI is InChI=1S/C17H25N5O/c1-20-7-5-18-17(20)12-21-10-13-8-15(22-6-3-4-19-22)16(23-2)9-14(13)11-21/h3-7,13-16H,8-12H2,1-2H3/t13-,14+,15-,16-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 315.42 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).