1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one

C22H35N5O3 — CID 176506090

IUPAC1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1C[C@H]2C[C@@H](n3cc(CN4CCCC4)nn3)[C@H](OCC3CC3)C[C@H]2C1
InChIInChI=1S/C22H35N5O3/c28-8-5-22(29)26-11-17-9-20(21(10-18(17)12-26)30-15-16-3-4-16)27-14-19(23-24-27)13-25-6-1-2-7-25/h14,16-18,20-21,28H,1-13,15H2/t17-,18+,20-,21-/m1/s1
InChIKeyQJGGFXHROCUSAK-KOUHRCEDSA-N
MW417.55 g/mol
LogP1.46
Rot. Bonds8

About 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one

1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one (PubChem CID 176506090) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one
PubChem CID176506090
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one
SMILESO=C(CCO)N1C[C@H]2C[C@@H](n3cc(CN4CCCC4)nn3)[C@H](OCC3CC3)C[C@H]2C1
InChIInChI=1S/C22H35N5O3/c28-8-5-22(29)26-11-17-9-20(21(10-18(17)12-26)30-15-16-3-4-16)27-14-19(23-24-27)13-25-6-1-2-7-25/h14,16-18,20-21,28H,1-13,15H2/t17-,18+,20-,21-/m1/s1
InChIKeyQJGGFXHROCUSAK-KOUHRCEDSA-N
XLogP1.46
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one with MolForge

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone
CID 176504541
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone
CID 175643137
[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone
CID 176501896
2-[[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 176507035
2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
CID 176500127
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 176503502
(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 176503600
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone
CID 176505645
(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 176505884
[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 176505206
2-[1-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]triazol-4-yl]propan-2-ol
CID 176503276
2-[1-[(3aS,5R,6R,7aR)-2-(5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]triazol-4-yl]propan-2-ol
CID 176501593

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one (CID 176506090) is 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one is O=C(CCO)N1C[C@H]2C[C@@H](n3cc(CN4CCCC4)nn3)[C@H](OCC3CC3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one?
The InChIKey is QJGGFXHROCUSAK-KOUHRCEDSA-N. The full InChI is InChI=1S/C22H35N5O3/c28-8-5-22(29)26-11-17-9-20(21(10-18(17)12-26)30-15-16-3-4-16)27-14-19(23-24-27)13-25-6-1-2-7-25/h14,16-18,20-21,28H,1-13,15H2/t17-,18+,20-,21-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one?
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one has a molecular weight of 417.55 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 176506090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).