(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid

C26H23NO6 — CID 101344679

IUPAC(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCCOCc1ccc2c(n1)C(c1ccc(OC)cc1)=C(C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C26H23NO6/c1-3-31-13-17-7-10-19-22(16-6-11-20-21(12-16)33-14-32-20)24(26(28)29)23(25(19)27-17)15-4-8-18(30-2)9-5-15/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyJJPREXWJGFVHMB-QFIPXVFZSA-N
MW445.47 g/mol
LogP4.39
Rot. Bonds7

About (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid

(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 101344679) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
PubChem CID101344679
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCCOCc1ccc2c(n1)C(c1ccc(OC)cc1)=C(C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C26H23NO6/c1-3-31-13-17-7-10-19-22(16-6-11-20-21(12-16)33-14-32-20)24(26(28)29)23(25(19)27-17)15-4-8-18(30-2)9-5-15/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyJJPREXWJGFVHMB-QFIPXVFZSA-N
XLogP4.39
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344670
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid
CID 22897789
methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
CID 10885018
4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid
CID 139755793
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 11501161
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate
CID 19698768
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
2-(1,3-benzodioxol-5-yl)-4-chloro-3-(ethoxymethyl)-7-methoxy-1,4-dihydroquinoline
CID 46883941
2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10961277
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid (CID 101344679) is (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid is CCOCc1ccc2c(n1)C(c1ccc(OC)cc1)=C(C(=O)O)[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The InChIKey is JJPREXWJGFVHMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23NO6/c1-3-31-13-17-7-10-19-22(16-6-11-20-21(12-16)33-14-32-20)24(26(28)29)23(25(19)27-17)15-4-8-18(30-2)9-5-15/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid?
(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 101344679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).