(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C28H37NO5 — CID 122636590

IUPAC(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)cc1C
InChIInChI=1S/C28H37NO5/c1-15-7-9-19(11-17(15)3)12-28(5,6)29-13-20(30)14-33-18(4)21-10-8-16(2)25-22(21)23-24(27(31)32)26(23)34-25/h7-11,18,20,23-24,26,29-30H,12-14H2,1-6H3,(H,31,32)/t18-,20-,23+,24+,26+/m1/s1
InChIKeyZZQNKQNXZLAYBI-QZKWORHKSA-N
MW467.61 g/mol
LogP4.22
Rot. Bonds10

About (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636590) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID122636590
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)cc1C
InChIInChI=1S/C28H37NO5/c1-15-7-9-19(11-17(15)3)12-28(5,6)29-13-20(30)14-33-18(4)21-10-8-16(2)25-22(21)23-24(27(31)32)26(23)34-25/h7-11,18,20,23-24,26,29-30H,12-14H2,1-6H3,(H,31,32)/t18-,20-,23+,24+,26+/m1/s1
InChIKeyZZQNKQNXZLAYBI-QZKWORHKSA-N
XLogP4.22
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid 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

6-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 118163891
6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 118173981
6-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 118181526
(1R,1aR,6bS)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636593
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636646
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636658
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636663
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636665
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636679
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636684
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636685
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636699

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636590) is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)cc1C.
What is the InChIKey of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is ZZQNKQNXZLAYBI-QZKWORHKSA-N. The full InChI is InChI=1S/C28H37NO5/c1-15-7-9-19(11-17(15)3)12-28(5,6)29-13-20(30)14-33-18(4)21-10-8-16(2)25-22(21)23-24(27(31)32)26(23)34-25/h7-11,18,20,23-24,26,29-30H,12-14H2,1-6H3,(H,31,32)/t18-,20-,23+,24+,26+/m1/s1.
What are the key properties of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 467.61 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).