3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide

C37H40N2O8 — CID 102343807

IUPAC3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide
SMILESCOc1ccc(C(OCC(CO)NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)C2(C)C=CC3(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H40N2O8/c1-35-19-20-36(2,47-35)32-31(35)33(42)39(34(32)43)21-18-30(41)38-27(22-40)23-46-37(24-8-6-5-7-9-24,25-10-14-28(44-3)15-11-25)26-12-16-29(45-4)17-13-26/h5-17,19-20,27,31-32,40H,18,21-23H2,1-4H3,(H,38,41)/t27?,31-,32+,35?,36?
InChIKeyZZINJUOEKVYGPR-DFABNPDLSA-N
MW640.73 g/mol
LogP3.60
Rot. Bonds13

About 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide

3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide (PubChem CID 102343807) has the molecular formula C37H40N2O8 and a molecular weight of 640.73 g/mol. Its IUPAC name is 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide
PubChem CID102343807
Molecular FormulaC37H40N2O8
Molecular Weight640.73 g/mol
Exact Mass640.28
IUPAC Name3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide
SMILESCOc1ccc(C(OCC(CO)NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)C2(C)C=CC3(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H40N2O8/c1-35-19-20-36(2,47-35)32-31(35)33(42)39(34(32)43)21-18-30(41)38-27(22-40)23-46-37(24-8-6-5-7-9-24,25-10-14-28(44-3)15-11-25)26-12-16-29(45-4)17-13-26/h5-17,19-20,27,31-32,40H,18,21-23H2,1-4H3,(H,38,41)/t27?,31-,32+,35?,36?
InChIKeyZZINJUOEKVYGPR-DFABNPDLSA-N
XLogP3.60
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 15403823
[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
CID 177234383
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide
CID 122377010
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
CID 97294827
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-1H-pyrimidine-2,4-dione
CID 170329075
6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
CID 68809639
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 172990068
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-methoxyphenyl)-phenylmethyl]propanamide
CID 24648979
1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid
CID 91050449
3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 142497065

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide?
The IUPAC name of 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide (CID 102343807) is 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide?
The canonical SMILES for 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide is COc1ccc(C(OCC(CO)NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)C2(C)C=CC3(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide?
The InChIKey is ZZINJUOEKVYGPR-DFABNPDLSA-N. The full InChI is InChI=1S/C37H40N2O8/c1-35-19-20-36(2,47-35)32-31(35)33(42)39(34(32)43)21-18-30(41)38-27(22-40)23-46-37(24-8-6-5-7-9-24,25-10-14-28(44-3)15-11-25)26-12-16-29(45-4)17-13-26/h5-17,19-20,27,31-32,40H,18,21-23H2,1-4H3,(H,38,41)/t27?,31-,32+,35?,36?.
What are the key properties of 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide?
3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide has a molecular weight of 640.73 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide is sourced from PubChem (CID 102343807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).