(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

C21H31N5O — CID 171155867

IUPAC(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
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C21H31N5O/c1-15-22-7-8-26(15)20-9-17-11-25(13-19-5-6-23-24(19)2)12-18(17)10-21(20)27-14-16-3-4-16/h5-8,16-18,20-21H,3-4,9-14H2,1-2H3/t17-,18+,20-,21-/m0/s1
InChIKeyXJRNXVNVOPSMHS-YHELAOLJSA-N
MW369.51 g/mol
LogP2.80
Rot. Bonds6

About (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

(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 (PubChem CID 171155867) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171155867
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(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
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C21H31N5O/c1-15-22-7-8-26(15)20-9-17-11-25(13-19-5-6-23-24(19)2)12-18(17)10-21(20)27-14-16-3-4-16/h5-8,16-18,20-21H,3-4,9-14H2,1-2H3/t17-,18+,20-,21-/m0/s1
InChIKeyXJRNXVNVOPSMHS-YHELAOLJSA-N
XLogP2.80
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

rel-(3aS,5R,6R,7aR)-5-(4-butyl-1H-1,2,3-triazol-1-yl)-6-(cyclopropylmethoxy)-2-(5-fluoro-2-methyl-4-pyrimidinyl)octahydro-1H-isoindole
CID 176493582
N,N-dimethyl-1-[5-[[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]methanamine
CID 132402616
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-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813120
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813125
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1OCC1CC1.
What is the InChIKey of (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?
The InChIKey is XJRNXVNVOPSMHS-YHELAOLJSA-N. The full InChI is InChI=1S/C21H31N5O/c1-15-22-7-8-26(15)20-9-17-11-25(13-19-5-6-23-24(19)2)12-18(17)10-21(20)27-14-16-3-4-16/h5-8,16-18,20-21H,3-4,9-14H2,1-2H3/t17-,18+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.51 g/mol, XLogP of 2.80, 6 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-(cyclopropylmethoxy)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 171155867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).