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

C26H32ClNO6 — CID 122636794

IUPAC(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCOc1ccc(CC(C)(C)NCC(O)CO[C@H](C)c2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)c(Cl)c1
InChIInChI=1S/C26H32ClNO6/c1-14(18-6-5-7-19-21-22(25(30)31)24(21)34-23(18)19)33-13-16(29)12-28-26(2,3)11-15-8-9-17(32-4)10-20(15)27/h5-10,14,16,21-22,24,28-29H,11-13H2,1-4H3,(H,30,31)/t14-,16?,21+,22+,24+/m1/s1
InChIKeySRBWWMKAJBDCEF-NZGVLPOBSA-N
MW490.00 g/mol
LogP3.96
Rot. Bonds11

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

(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636794) has the molecular formula C26H32ClNO6 and a molecular weight of 490.00 g/mol. Its IUPAC name is (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID122636794
Molecular FormulaC26H32ClNO6
Molecular Weight490.00 g/mol
Exact Mass489.19
IUPAC Name(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCOc1ccc(CC(C)(C)NCC(O)CO[C@H](C)c2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)c(Cl)c1
InChIInChI=1S/C26H32ClNO6/c1-14(18-6-5-7-19-21-22(25(30)31)24(21)34-23(18)19)33-13-16(29)12-28-26(2,3)11-15-8-9-17(32-4)10-20(15)27/h5-10,14,16,21-22,24,28-29H,11-13H2,1-4H3,(H,30,31)/t14-,16?,21+,22+,24+/m1/s1
InChIKeySRBWWMKAJBDCEF-NZGVLPOBSA-N
XLogP3.96
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636653
3-[1-[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636641
(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636786
6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636580
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenoxybutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636647
5-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 118181601
(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
(1R,1aR,6aS)-5-[(1R)-1-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 122636784
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 122636745
(1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636781
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 122636700
4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid
CID 59016809

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636794) is (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is COc1ccc(CC(C)(C)NCC(O)CO[C@H](C)c2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)c(Cl)c1.
What is the InChIKey of (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is SRBWWMKAJBDCEF-NZGVLPOBSA-N. The full InChI is InChI=1S/C26H32ClNO6/c1-14(18-6-5-7-19-21-22(25(30)31)24(21)34-23(18)19)33-13-16(29)12-28-26(2,3)11-15-8-9-17(32-4)10-20(15)27/h5-10,14,16,21-22,24,28-29H,11-13H2,1-4H3,(H,30,31)/t14-,16?,21+,22+,24+/m1/s1.
What are the key properties of (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 490.00 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-3-[(1R)-1-[3-[[1-(2-chloro-4-methoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).