(4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

C31H38N2O3 — CID 17037581

IUPAC(4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESO=CN(Cc1ccco1)C1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1
InChIInChI=1S/C31H38N2O3/c34-20-33(19-28-6-3-9-36-28)31(8-7-26-13-24-4-1-2-5-25(24)14-27(26)18-31)29(35)32-30-15-21-10-22(16-30)12-23(11-21)17-30/h1-6,9,20-23,26-27H,7-8,10-19H2,(H,32,35)/t21?,22?,23?,26-,27+,30?,31?/m1/s1
InChIKeyGWZGSINBVRBAAK-QVIFONKOSA-N
MW486.66 g/mol
LogP5.28
Rot. Bonds6

About (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

(4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (PubChem CID 17037581) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
PubChem CID17037581
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name(4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESO=CN(Cc1ccco1)C1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1
InChIInChI=1S/C31H38N2O3/c34-20-33(19-28-6-3-9-36-28)31(8-7-26-13-24-4-1-2-5-25(24)14-27(26)18-31)29(35)32-30-15-21-10-22(16-30)12-23(11-21)17-30/h1-6,9,20-23,26-27H,7-8,10-19H2,(H,32,35)/t21?,22?,23?,26-,27+,30?,31?/m1/s1
InChIKeyGWZGSINBVRBAAK-QVIFONKOSA-N
XLogP5.28
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-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

N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 3389644
(2R,4aR,9aS)-N-(1-adamantyl)-2-[(2-phenylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 99650053
(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
(2S)-N-(1-adamantylcarbamoyl)-2-[furan-2-ylmethyl(methyl)amino]propanamide
CID 9348849
N-(1-adamantylcarbamoyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8678198
N-(1-adamantyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 24539659
N-[(1S,2R)-2-(furan-2-ylmethyl)cyclohexyl]adamantane-1-carboxamide
CID 40573046
N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide
CID 124544845
[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3593216
1-(2,3-dihydro-1H-inden-2-yl)-N-(furan-2-ylmethyl)methanamine
CID 103675715
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7149969
N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide
CID 4650380

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The IUPAC name of (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (CID 17037581) is (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.
What is the SMILES notation for (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The canonical SMILES for (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is O=CN(Cc1ccco1)C1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1.
What is the InChIKey of (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The InChIKey is GWZGSINBVRBAAK-QVIFONKOSA-N. The full InChI is InChI=1S/C31H38N2O3/c34-20-33(19-28-6-3-9-36-28)31(8-7-26-13-24-4-1-2-5-25(24)14-27(26)18-31)29(35)32-30-15-21-10-22(16-30)12-23(11-21)17-30/h1-6,9,20-23,26-27H,7-8,10-19H2,(H,32,35)/t21?,22?,23?,26-,27+,30?,31?/m1/s1.
What are the key properties of (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
(4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-N-(1-adamantyl)-2-[formyl(furan-2-ylmethyl)amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is sourced from PubChem (CID 17037581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).