[3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium

C42H51N2O5+ — CID 15379427

IUPAC[3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium
SMILESCC[N+](CC)(CCC(=O)N1C[C@@H]2[C@H](C1)[C@@](O)(c1cc(OC)ccc1OC)[C@H](O)CC2(c1ccccc1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H51N2O5/c1-5-44(6-2,30-31-16-10-7-11-17-31)25-24-40(46)43-28-36-37(29-43)42(47,35-26-34(48-3)22-23-38(35)49-4)39(45)27-41(36,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-23,26,36-37,39,45,47H,5-6,24-25,27-30H2,1-4H3/q+1/t36-,37+,39-,42+/m1/s1
InChIKeyRYRWQUVUZOYORQ-HDNPWWLTSA-N
MW663.88 g/mol
LogP6.16
Rot. Bonds12

About [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium

[3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium (PubChem CID 15379427) has the molecular formula C42H51N2O5+ and a molecular weight of 663.88 g/mol. Its IUPAC name is [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium.

Molecular Properties

Compound Name[3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium
PubChem CID15379427
Molecular FormulaC42H51N2O5+
Molecular Weight663.88 g/mol
Exact Mass663.38
IUPAC Name[3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium
SMILESCC[N+](CC)(CCC(=O)N1C[C@@H]2[C@H](C1)[C@@](O)(c1cc(OC)ccc1OC)[C@H](O)CC2(c1ccccc1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H51N2O5/c1-5-44(6-2,30-31-16-10-7-11-17-31)25-24-40(46)43-28-36-37(29-43)42(47,35-26-34(48-3)22-23-38(35)49-4)39(45)27-41(36,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-23,26,36-37,39,45,47H,5-6,24-25,27-30H2,1-4H3/q+1/t36-,37+,39-,42+/m1/s1
InChIKeyRYRWQUVUZOYORQ-HDNPWWLTSA-N
XLogP6.16
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.88
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium with MolForge

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Related Compounds

1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone
CID 57229139
1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 67804680
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
N-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 43039559
(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 97479093
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 41132877
1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone
CID 150879451
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 41498831
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
2-[(8R,9R,11R,13R,14R,17S)-9,11-dihydroxy-3-methoxy-13-methyl-15-methylidene-6,7,8,11,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 70125414
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 120742092

Frequently Asked Questions

What is the IUPAC name of [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium?
The IUPAC name of [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium (CID 15379427) is [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium.
What is the SMILES notation for [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium?
The canonical SMILES for [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium is CC[N+](CC)(CCC(=O)N1C[C@@H]2[C@H](C1)[C@@](O)(c1cc(OC)ccc1OC)[C@H](O)CC2(c1ccccc1)c1ccccc1)Cc1ccccc1.
What is the InChIKey of [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium?
The InChIKey is RYRWQUVUZOYORQ-HDNPWWLTSA-N. The full InChI is InChI=1S/C42H51N2O5/c1-5-44(6-2,30-31-16-10-7-11-17-31)25-24-40(46)43-28-36-37(29-43)42(47,35-26-34(48-3)22-23-38(35)49-4)39(45)27-41(36,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-23,26,36-37,39,45,47H,5-6,24-25,27-30H2,1-4H3/q+1/t36-,37+,39-,42+/m1/s1.
What are the key properties of [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium?
[3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium has a molecular weight of 663.88 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium is sourced from PubChem (CID 15379427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).