[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone

C21H26ClN5O2 — CID 172671867

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c(Cl)c1)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H26ClN5O2/c22-17-7-14(3-4-18(17)25-5-1-2-6-25)21(29)26-10-15-8-19(27-13-23-12-24-27)20(28)9-16(15)11-26/h3-4,7,12-13,15-16,19-20,28H,1-2,5-6,8-11H2/t15-,16+,19-,20-/m1/s1
InChIKeyNOEYQKPJKXQJIT-WOUAJJJCSA-N
MW415.93 g/mol
LogP2.62
Rot. Bonds3

About [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 172671867) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID172671867
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c(Cl)c1)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H26ClN5O2/c22-17-7-14(3-4-18(17)25-5-1-2-6-25)21(29)26-10-15-8-19(27-13-23-12-24-27)20(28)9-16(15)11-26/h3-4,7,12-13,15-16,19-20,28H,1-2,5-6,8-11H2/t15-,16+,19-,20-/m1/s1
InChIKeyNOEYQKPJKXQJIT-WOUAJJJCSA-N
XLogP2.62
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 172658834
[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-fluoro-5-methylphenyl)methanone
CID 172662651
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172659630
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one
CID 172668129
[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 172664762
(3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 90653954
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
(3-chloro-4-pyrrolidin-1-ylphenyl)-[3-(1-hydroxycyclopropyl)piperidin-1-yl]methanone
CID 138382466
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 172667729
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 172665753

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone (CID 172671867) is [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCC2)c(Cl)c1)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is NOEYQKPJKXQJIT-WOUAJJJCSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c22-17-7-14(3-4-18(17)25-5-1-2-6-25)21(29)26-10-15-8-19(27-13-23-12-24-27)20(28)9-16(15)11-26/h3-4,7,12-13,15-16,19-20,28H,1-2,5-6,8-11H2/t15-,16+,19-,20-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 415.93 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 172671867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).