(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

C39H39N3O5 — CID 124923591

IUPAC(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@]2(N(Cc3ccco3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@H]3Cc4ccccc4C[C@H]3C2)c(C)c1
InChIInChI=1S/C39H39N3O5/c1-24-17-25(2)35(26(3)18-24)40-38(46)39(15-14-29-19-27-9-4-5-10-28(27)20-30(29)21-39)42(22-31-11-8-16-47-31)34(43)23-41-36(44)32-12-6-7-13-33(32)37(41)45/h4-13,16-18,29-30H,14-15,19-23H2,1-3H3,(H,40,46)/t29-,30-,39-/m0/s1
InChIKeyQDPMOFUCAIGXIZ-MSVYEENVSA-N
MW629.76 g/mol
LogP6.42
Rot. Bonds7

About (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (PubChem CID 124923591) has the molecular formula C39H39N3O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
PubChem CID124923591
Molecular FormulaC39H39N3O5
Molecular Weight629.76 g/mol
Exact Mass629.29
IUPAC Name(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@]2(N(Cc3ccco3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@H]3Cc4ccccc4C[C@H]3C2)c(C)c1
InChIInChI=1S/C39H39N3O5/c1-24-17-25(2)35(26(3)18-24)40-38(46)39(15-14-29-19-27-9-4-5-10-28(27)20-30(29)21-39)42(22-31-11-8-16-47-31)34(43)23-41-36(44)32-12-6-7-13-33(32)37(41)45/h4-13,16-18,29-30H,14-15,19-23H2,1-3H3,(H,40,46)/t29-,30-,39-/m0/s1
InChIKeyQDPMOFUCAIGXIZ-MSVYEENVSA-N
XLogP6.42
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide 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

(2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 2716543
(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 99650047
N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 3389644
(4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 17037581
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641
2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide
CID 1000389
N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 1490264
(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 98456053
2-[[2-[cyclopentyl(furan-2-ylmethyl)amino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 87017996
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-(furan-2-ylmethyl)-N-(4-methylphenyl)acetamide
CID 43027899
1-(furan-2-ylmethyl)-1-[(4-phenoxyphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 67698513
1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 5215214

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The IUPAC name of (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (CID 124923591) is (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.
What is the SMILES notation for (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The canonical SMILES for (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is Cc1cc(C)c(NC(=O)[C@]2(N(Cc3ccco3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@H]3Cc4ccccc4C[C@H]3C2)c(C)c1.
What is the InChIKey of (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The InChIKey is QDPMOFUCAIGXIZ-MSVYEENVSA-N. The full InChI is InChI=1S/C39H39N3O5/c1-24-17-25(2)35(26(3)18-24)40-38(46)39(15-14-29-19-27-9-4-5-10-28(27)20-30(29)21-39)42(22-31-11-8-16-47-31)34(43)23-41-36(44)32-12-6-7-13-33(32)37(41)45/h4-13,16-18,29-30H,14-15,19-23H2,1-3H3,(H,40,46)/t29-,30-,39-/m0/s1.
What are the key properties of (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is sourced from PubChem (CID 124923591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).