(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H27N5O — CID 172655216

IUPAC(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1nc(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)c(C)[nH]1
InChIInChI=1S/C18H27N5O/c1-3-18-20-12(2)15(21-18)11-22-9-13-7-16(23-6-4-5-19-23)17(24)8-14(13)10-22/h4-6,13-14,16-17,24H,3,7-11H2,1-2H3,(H,20,21)/t13-,14+,16-,17-/m1/s1
InChIKeyKQKHJPALCXGMAR-YALNPMBYSA-N
MW329.45 g/mol
LogP1.92
Rot. Bonds4

About (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172655216) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172655216
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1nc(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)c(C)[nH]1
InChIInChI=1S/C18H27N5O/c1-3-18-20-12(2)15(21-18)11-22-9-13-7-16(23-6-4-5-19-23)17(24)8-14(13)10-22/h4-6,13-14,16-17,24H,3,7-11H2,1-2H3,(H,20,21)/t13-,14+,16-,17-/m1/s1
InChIKeyKQKHJPALCXGMAR-YALNPMBYSA-N
XLogP1.92
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172655216) is (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCc1nc(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)c(C)[nH]1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is KQKHJPALCXGMAR-YALNPMBYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-3-18-20-12(2)15(21-18)11-22-9-13-7-16(23-6-4-5-19-23)17(24)8-14(13)10-22/h4-6,13-14,16-17,24H,3,7-11H2,1-2H3,(H,20,21)/t13-,14+,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 329.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172655216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).