(6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid

C31H31F2NO7 — CID 161119956

IUPAC(6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCOc1ccc([C@@H]2c3nc(CC(C)C)ccc3C(c3ccc4c(c3)OC(F)(F)O4)[C@H]2C(=O)O)c(CC(C)C(=O)O)c1
InChIInChI=1S/C31H31F2NO7/c1-15(2)11-19-6-8-22-25(17-5-10-23-24(14-17)41-31(32,33)40-23)27(30(37)38)26(28(22)34-19)21-9-7-20(39-4)13-18(21)12-16(3)29(35)36/h5-10,13-16,25-27H,11-12H2,1-4H3,(H,35,36)(H,37,38)/t16?,25?,26-,27+/m0/s1
InChIKeyAIGIXNYEPRTCSI-BWPKGMMUSA-N
MW567.59 g/mol
LogP5.85
Rot. Bonds9

About (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid

(6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 161119956) has the molecular formula C31H31F2NO7 and a molecular weight of 567.59 g/mol. Its IUPAC name is (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
PubChem CID161119956
Molecular FormulaC31H31F2NO7
Molecular Weight567.59 g/mol
Exact Mass567.21
IUPAC Name(6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCOc1ccc([C@@H]2c3nc(CC(C)C)ccc3C(c3ccc4c(c3)OC(F)(F)O4)[C@H]2C(=O)O)c(CC(C)C(=O)O)c1
InChIInChI=1S/C31H31F2NO7/c1-15(2)11-19-6-8-22-25(17-5-10-23-24(14-17)41-31(32,33)40-23)27(30(37)38)26(28(22)34-19)21-9-7-20(39-4)13-18(21)12-16(3)29(35)36/h5-10,13-16,25-27H,11-12H2,1-4H3,(H,35,36)(H,37,38)/t16?,25?,26-,27+/m0/s1
InChIKeyAIGIXNYEPRTCSI-BWPKGMMUSA-N
XLogP5.85
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid with MolForge

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Related Compounds

(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2R)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 124562382
2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-2-(2-propylphenoxy)acetamide;(5S,6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 91475812
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 161348883
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
CID 117346912
1-(1,3-benzodioxol-5-yl)-3-[2-(2-carboxyethyl)-4-methoxyphenyl]-5-propyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 10117929
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
[(2S)-3-[2-[(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-5-methoxyphenyl]-2-methylpropoxy]-tert-butyl-dimethylsilane;ethene
CID 54532452
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383596
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 123899402
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18683607
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate
CID 158947838

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The IUPAC name of (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid (CID 161119956) is (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid is COc1ccc([C@@H]2c3nc(CC(C)C)ccc3C(c3ccc4c(c3)OC(F)(F)O4)[C@H]2C(=O)O)c(CC(C)C(=O)O)c1.
What is the InChIKey of (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The InChIKey is AIGIXNYEPRTCSI-BWPKGMMUSA-N. The full InChI is InChI=1S/C31H31F2NO7/c1-15(2)11-19-6-8-22-25(17-5-10-23-24(14-17)41-31(32,33)40-23)27(30(37)38)26(28(22)34-19)21-9-7-20(39-4)13-18(21)12-16(3)29(35)36/h5-10,13-16,25-27H,11-12H2,1-4H3,(H,35,36)(H,37,38)/t16?,25?,26-,27+/m0/s1.
What are the key properties of (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
(6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 567.59 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 161119956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).