(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

C78H79Cl2N5O17S2 — CID 161348883

IUPAC(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
SMILESCC(C)c1nc(Sc2ccc(CCC(=O)O)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2.CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1CC(C)C(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2.O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCCC1
InChIInChI=1S/C31H33NO7.C24H23ClN2O6S.C23H23ClN2O4S/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34;1-13(2)22-26-23(34-16-6-3-14(4-7-16)5-8-20(28)29)21(24(30)31)27(22)11-15-9-18-19(10-17(15)25)33-12-32-18;24-17-11-19-18(29-13-30-19)10-15(17)9-16-21(20-7-4-8-31-20)25-26(22(16)23(27)28)12-14-5-2-1-3-6-14/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36);3-4,6-7,9-10,13H,5,8,11-12H2,1-2H3,(H,28,29)(H,30,31);4,7-8,10-11,14H,1-3,5-6,9,12-13H2,(H,27,28)/t17?,26-,27-,28+;;/m0../s1
InChIKeyVNRCWBAUAMKUDC-ANXCLQPWSA-N
MW1493.55 g/mol
LogP16.57
Rot. Bonds25

About (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

(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 (PubChem CID 161348883) has the molecular formula C78H79Cl2N5O17S2 and a molecular weight of 1493.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161348883
Molecular FormulaC78H79Cl2N5O17S2
Molecular Weight1493.55 g/mol
Exact Mass1491.43
IUPAC Name(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
SMILESCC(C)c1nc(Sc2ccc(CCC(=O)O)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2.CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1CC(C)C(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2.O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCCC1
InChIInChI=1S/C31H33NO7.C24H23ClN2O6S.C23H23ClN2O4S/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34;1-13(2)22-26-23(34-16-6-3-14(4-7-16)5-8-20(28)29)21(24(30)31)27(22)11-15-9-18-19(10-17(15)25)33-12-32-18;24-17-11-19-18(29-13-30-19)10-15(17)9-16-21(20-7-4-8-31-20)25-26(22(16)23(27)28)12-14-5-2-1-3-6-14/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36);3-4,6-7,9-10,13H,5,8,11-12H2,1-2H3,(H,28,29)(H,30,31);4,7-8,10-11,14H,1-3,5-6,9,12-13H2,(H,27,28)/t17?,26-,27-,28+;;/m0../s1
InChIKeyVNRCWBAUAMKUDC-ANXCLQPWSA-N
XLogP16.57
TPSA299.64 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.55
LogP ≤ 516.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1nc(Sc2ccc(CCC(=O)O)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2.CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1CC(C)C(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2.O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is VNRCWBAUAMKUDC-ANXCLQPWSA-N. The full InChI is InChI=1S/C31H33NO7.C24H23ClN2O6S.C23H23ClN2O4S/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34;1-13(2)22-26-23(34-16-6-3-14(4-7-16)5-8-20(28)29)21(24(30)31)27(22)11-15-9-18-19(10-17(15)25)33-12-32-18;24-17-11-19-18(29-13-30-19)10-15(17)9-16-21(20-7-4-8-31-20)25-26(22(16)23(27)28)12-14-5-2-1-3-6-14/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36);3-4,6-7,9-10,13H,5,8,11-12H2,1-2H3,(H,28,29)(H,30,31);4,7-8,10-11,14H,1-3,5-6,9,12-13H2,(H,27,28)/t17?,26-,27-,28+;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 1493.55 g/mol, XLogP of 16.57, 25 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161348883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).