(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C19H27N5O — CID 154813120

IUPAC(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnn([C@H]2C[C@H]3CN(Cc4ncc[nH]4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C19H27N5O/c1-4-22-24(7-1)17-8-15-10-23(12-19-20-5-6-21-19)11-16(15)9-18(17)25-13-14-2-3-14/h1,4-7,14-18H,2-3,8-13H2,(H,20,21)/t15-,16+,17-,18-/m0/s1
InChIKeyGCDFFGOKJIBTIO-MHORFTMASA-N
MW341.46 g/mol
LogP2.48
Rot. Bonds6

About (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813120) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813120
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnn([C@H]2C[C@H]3CN(Cc4ncc[nH]4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C19H27N5O/c1-4-22-24(7-1)17-8-15-10-23(12-19-20-5-6-21-19)11-16(15)9-18(17)25-13-14-2-3-14/h1,4-7,14-18H,2-3,8-13H2,(H,20,21)/t15-,16+,17-,18-/m0/s1
InChIKeyGCDFFGOKJIBTIO-MHORFTMASA-N
XLogP2.48
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

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-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
2-[[(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154813088
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813109
(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
(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-5-methoxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813144
(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154813180
(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154813192
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171155867
rel-(3aR,5R,6R,7aS)-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-6-(1H-pyrazol-1-yl)octahydro-1H-isoindol-5-ol diformate
CID 172655216

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813120) is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is c1cnn([C@H]2C[C@H]3CN(Cc4ncc[nH]4)C[C@H]3C[C@@H]2OCC2CC2)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is GCDFFGOKJIBTIO-MHORFTMASA-N. The full InChI is InChI=1S/C19H27N5O/c1-4-22-24(7-1)17-8-15-10-23(12-19-20-5-6-21-19)11-16(15)9-18(17)25-13-14-2-3-14/h1,4-7,14-18H,2-3,8-13H2,(H,20,21)/t15-,16+,17-,18-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 341.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).