(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

C21H31N5O — CID 154812931

IUPAC(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
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4nccn4C)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C21H31N5O/c1-15-9-23-26(10-15)19-7-17-11-25(13-21-22-5-6-24(21)2)12-18(17)8-20(19)27-14-16-3-4-16/h5-6,9-10,16-20H,3-4,7-8,11-14H2,1-2H3/t17-,18+,19-,20-/m0/s1
InChIKeyABWOMTDCTOFDQM-YRPNKDGESA-N
MW369.51 g/mol
LogP2.80
Rot. Bonds6

About (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

(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 (PubChem CID 154812931) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154812931
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(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
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4nccn4C)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C21H31N5O/c1-15-9-23-26(10-15)19-7-17-11-25(13-21-22-5-6-24(21)2)12-18(17)8-20(19)27-14-16-3-4-16/h5-6,9-10,16-20H,3-4,7-8,11-14H2,1-2H3/t17-,18+,19-,20-/m0/s1
InChIKeyABWOMTDCTOFDQM-YRPNKDGESA-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)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

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-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
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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnn([C@H]2C[C@H]3CN(Cc4nccn4C)C[C@H]3C[C@@H]2OCC2CC2)c1.
What is the InChIKey of (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?
The InChIKey is ABWOMTDCTOFDQM-YRPNKDGESA-N. The full InChI is InChI=1S/C21H31N5O/c1-15-9-23-26(10-15)19-7-17-11-25(13-21-22-5-6-24(21)2)12-18(17)8-20(19)27-14-16-3-4-16/h5-6,9-10,16-20H,3-4,7-8,11-14H2,1-2H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of (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?
(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 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)-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 154812931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).