ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

C33H36FNO6 — CID 175699034

IUPACethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OC[C@H]6CCC[C@H](O)[C@@H]6O)nc5C)ccc4F)ccc3[C@@H]21
InChIInChI=1S/C33H36FNO6/c1-3-39-33(38)31-26-15-21-14-23(8-9-25(21)30(26)31)40-17-22-13-19(7-11-27(22)34)24-10-12-29(35-18(24)2)41-16-20-5-4-6-28(36)32(20)37/h7-14,20,26,28,30-32,36-37H,3-6,15-17H2,1-2H3/t20-,26-,28+,30+,31+,32-/m1/s1
InChIKeyQASJJALBYQCAPP-PXYCANCTSA-N
MW561.65 g/mol
LogP5.12
Rot. Bonds9

About ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (PubChem CID 175699034) has the molecular formula C33H36FNO6 and a molecular weight of 561.65 g/mol. Its IUPAC name is ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
PubChem CID175699034
Molecular FormulaC33H36FNO6
Molecular Weight561.65 g/mol
Exact Mass561.25
IUPAC Nameethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OC[C@H]6CCC[C@H](O)[C@@H]6O)nc5C)ccc4F)ccc3[C@@H]21
InChIInChI=1S/C33H36FNO6/c1-3-39-33(38)31-26-15-21-14-23(8-9-25(21)30(26)31)40-17-22-13-19(7-11-27(22)34)24-10-12-29(35-18(24)2)41-16-20-5-4-6-28(36)32(20)37/h7-14,20,26,28,30-32,36-37H,3-6,15-17H2,1-2H3/t20-,26-,28+,30+,31+,32-/m1/s1
InChIKeyQASJJALBYQCAPP-PXYCANCTSA-N
XLogP5.12
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate with MolForge

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Related Compounds

cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol
CID 129222543
(1S,1aS,6aR)-4-[[5-[6-(3-aminopropoxy)-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182782
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 129222505
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182741
4-[[2-fluoro-5-[6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123690730
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182731
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182824
4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123817079
ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 118182821
(1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182803
2-[4-[[5-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol
CID 166804481
(1S,1aS,6aR)-4-[[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182733

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The IUPAC name of ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (CID 175699034) is ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The canonical SMILES for ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5ccc(OC[C@H]6CCC[C@H](O)[C@@H]6O)nc5C)ccc4F)ccc3[C@@H]21.
What is the InChIKey of ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The InChIKey is QASJJALBYQCAPP-PXYCANCTSA-N. The full InChI is InChI=1S/C33H36FNO6/c1-3-39-33(38)31-26-15-21-14-23(8-9-25(21)30(26)31)40-17-22-13-19(7-11-27(22)34)24-10-12-29(35-18(24)2)41-16-20-5-4-6-28(36)32(20)37/h7-14,20,26,28,30-32,36-37H,3-6,15-17H2,1-2H3/t20-,26-,28+,30+,31+,32-/m1/s1.
What are the key properties of ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate has a molecular weight of 561.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 175699034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).