(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

C18H27N5O — CID 154812955

IUPAC(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
SMILESCO[C@H]1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C18H27N5O/c1-13-8-20-23(9-13)16-6-14-10-22(11-15(14)7-17(16)24-3)12-18-19-4-5-21(18)2/h4-5,8-9,14-17H,6-7,10-12H2,1-3H3/t14-,15+,16-,17-/m0/s1
InChIKeyAAJZSFPRSPSTGR-YVSFHVDLSA-N
MW329.45 g/mol
LogP2.02
Rot. Bonds4

About (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

(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 (PubChem CID 154812955) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154812955
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(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
SMILESCO[C@H]1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C18H27N5O/c1-13-8-20-23(9-13)16-6-14-10-22(11-15(14)7-17(16)24-3)12-18-19-4-5-21(18)2/h4-5,8-9,14-17H,6-7,10-12H2,1-3H3/t14-,15+,16-,17-/m0/s1
InChIKeyAAJZSFPRSPSTGR-YVSFHVDLSA-N
XLogP2.02
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 98813731
(3R,5S)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 98813732
(3S,5S)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 124519936
(3S,5R)-3-imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 124519937
3-Imidazol-1-yl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 131649743
7-(imidazol-1-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134078307
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)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812919
(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)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154812989
(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-(4-methylpyrazol-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-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812955) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C[C@@H]1n1cc(C)cn1.
What is the InChIKey of (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?
The InChIKey is AAJZSFPRSPSTGR-YVSFHVDLSA-N. The full InChI is InChI=1S/C18H27N5O/c1-13-8-20-23(9-13)16-6-14-10-22(11-15(14)7-17(16)24-3)12-18-19-4-5-21(18)2/h4-5,8-9,14-17H,6-7,10-12H2,1-3H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.45 g/mol, XLogP of 2.02, 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-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).