cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile

C24H26N2O — CID 7311010

IUPACcis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile
SMILESCCc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1
InChIInChI=1S/C24H26N2O/c1-2-15-3-5-19(6-4-15)20-21(24(20,13-25)14-26)22(27)23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18,20-21H,2,7-12H2,1H3/t16?,17?,18?,20-,21-,23?/m1/s1
InChIKeyXHRHCUJHPPAIHA-MAKNYPIPSA-N
MW358.49 g/mol
LogP4.78
Rot. Bonds4

About cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile

cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 7311010) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Namecis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile
PubChem CID7311010
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Namecis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile
SMILESCCc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1
InChIInChI=1S/C24H26N2O/c1-2-15-3-5-19(6-4-15)20-21(24(20,13-25)14-26)22(27)23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18,20-21H,2,7-12H2,1H3/t16?,17?,18?,20-,21-,23?/m1/s1
InChIKeyXHRHCUJHPPAIHA-MAKNYPIPSA-N
XLogP4.78
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}

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Related Compounds

[4-[(3S)-3-(adamantane-1-carbonyl)-2,2-dicyanocyclopropyl]phenyl] acetate
CID 11838521
2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile
CID 56691774
1-(adamantane-1-carbonyl)-2-(4-ethylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 56698498
trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile
CID 7242375
2-(adamantane-1-carbonyl)-3-thiophen-2-ylcyclopropane-1,1-dicarbonitrile
CID 5088699
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]adamantane-1-carboxamide
CID 39951386
1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 2957139
(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124745407
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873769
2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570047
1-cyano-N-[(4-ethylphenyl)methyl]cyclopropane-1-carboxamide
CID 106899829
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 32772042

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile (CID 7311010) is cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile is CCc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1.
What is the InChIKey of cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is XHRHCUJHPPAIHA-MAKNYPIPSA-N. The full InChI is InChI=1S/C24H26N2O/c1-2-15-3-5-19(6-4-15)20-21(24(20,13-25)14-26)22(27)23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18,20-21H,2,7-12H2,1H3/t16?,17?,18?,20-,21-,23?/m1/s1.
What are the key properties of cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile?
cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 358.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-(adamantane-1-carbonyl)-3-(4-ethylphenyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 7311010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).