(2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C30H36N2O6 — CID 23392942

IUPAC(2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C30H36N2O6/c1-36-23-9-6-20(7-10-23)29-28(30(34)35)24(21-8-11-25-26(14-21)38-18-37-25)16-32(29)17-27(33)31-13-12-19-4-2-3-5-22(19)15-31/h6-11,14,19,22,24,28-29H,2-5,12-13,15-18H2,1H3,(H,34,35)/t19?,22?,24-,28+,29-/m1/s1
InChIKeyMFLHRWMQAQAQID-JVTCEZKASA-N
MW520.63 g/mol
LogP4.30
Rot. Bonds6

About (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 23392942) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID23392942
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name(2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C30H36N2O6/c1-36-23-9-6-20(7-10-23)29-28(30(34)35)24(21-8-11-25-26(14-21)38-18-37-25)16-32(29)17-27(33)31-13-12-19-4-2-3-5-22(19)15-31/h6-11,14,19,22,24,28-29H,2-5,12-13,15-18H2,1H3,(H,34,35)/t19?,22?,24-,28+,29-/m1/s1
InChIKeyMFLHRWMQAQAQID-JVTCEZKASA-N
XLogP4.30
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872138
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70114309
4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethoxy)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 142667122
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872145
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426
(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid
CID 22872191
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22872148

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 23392942) is (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCC3CCCCC3C2)cc1.
What is the InChIKey of (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MFLHRWMQAQAQID-JVTCEZKASA-N. The full InChI is InChI=1S/C30H36N2O6/c1-36-23-9-6-20(7-10-23)29-28(30(34)35)24(21-8-11-25-26(14-21)38-18-37-25)16-32(29)17-27(33)31-13-12-19-4-2-3-5-22(19)15-31/h6-11,14,19,22,24,28-29H,2-5,12-13,15-18H2,1H3,(H,34,35)/t19?,22?,24-,28+,29-/m1/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 23392942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).