(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile

C36H57N3O3 — CID 90249267

IUPAC(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)[C@H]1CC(C)=O)c1nnc(C)o1
InChIInChI=1S/C36H57N3O3/c1-13-15-31(4,5)17-19-34(10,30-39-38-25(3)42-30)20-18-32(6,7)36(12)16-14-27-33(8,9)29(41)26(23-37)22-35(27,11)28(36)21-24(2)40/h22,27-28H,13-21H2,1-12H3/t27-,28+,34-,35-,36+/m0/s1
InChIKeyHIQBROKZMPEEEV-RSQVASIDSA-N
MW579.87 g/mol
LogP9.13
Rot. Bonds12

About (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile

(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 90249267) has the molecular formula C36H57N3O3 and a molecular weight of 579.87 g/mol. Its IUPAC name is (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID90249267
Molecular FormulaC36H57N3O3
Molecular Weight579.87 g/mol
Exact Mass579.44
IUPAC Name(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)[C@H]1CC(C)=O)c1nnc(C)o1
InChIInChI=1S/C36H57N3O3/c1-13-15-31(4,5)17-19-34(10,30-39-38-25(3)42-30)20-18-32(6,7)36(12)16-14-27-33(8,9)29(41)26(23-37)22-35(27,11)28(36)21-24(2)40/h22,27-28H,13-21H2,1-12H3/t27-,28+,34-,35-,36+/m0/s1
InChIKeyHIQBROKZMPEEEV-RSQVASIDSA-N
XLogP9.13
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.87
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile 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-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide
CID 118296864
(4aS,8R,8aS,10aR)-1,1,4a,8,8a-pentamethyl-2,6-dioxo-8-[(3S)-3,6,6-trimethyl-3-(1,3,4-oxadiazol-2-yl)nonyl]-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 118121569
(1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 90278358
[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate
CID 130426667
(4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile
CID 90088524
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 71215573
(4aR,7S,8Z,8aS)-7-[4-[1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethylcyclohexyl]-2-methylbutan-2-yl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile
CID 130370572
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224
(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785
2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetic acid
CID 67433721
2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 77393160
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(cyanomethylamino)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290438

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile (CID 90249267) is (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile is CCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)[C@H]1CC(C)=O)c1nnc(C)o1.
What is the InChIKey of (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is HIQBROKZMPEEEV-RSQVASIDSA-N. The full InChI is InChI=1S/C36H57N3O3/c1-13-15-31(4,5)17-19-34(10,30-39-38-25(3)42-30)20-18-32(6,7)36(12)16-14-27-33(8,9)29(41)26(23-37)22-35(27,11)28(36)21-24(2)40/h22,27-28H,13-21H2,1-12H3/t27-,28+,34-,35-,36+/m0/s1.
What are the key properties of (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile?
(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 579.87 g/mol, XLogP of 9.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 90249267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).