(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde

C21H23NO3 — CID 101031686

IUPAC(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
SMILESCC1=C(C)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)C2(C)C=O
InChIInChI=1S/C21H23NO3/c1-12-13(2)21(5)16-15(20(12,4)19(21,3)11-23)17(24)22(18(16)25)14-9-7-6-8-10-14/h6-11,15-16H,1-5H3/t15-,16+,19?,20+,21-
InChIKeyWIWQRICCPPHHQZ-QHGXQIBWSA-N
MW337.42 g/mol
LogP3.37
Rot. Bonds2

About (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde

(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde (PubChem CID 101031686) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
PubChem CID101031686
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
SMILESCC1=C(C)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)C2(C)C=O
InChIInChI=1S/C21H23NO3/c1-12-13(2)21(5)16-15(20(12,4)19(21,3)11-23)17(24)22(18(16)25)14-9-7-6-8-10-14/h6-11,15-16H,1-5H3/t15-,16+,19?,20+,21-
InChIKeyWIWQRICCPPHHQZ-QHGXQIBWSA-N
XLogP3.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 15202325
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(1S,2R,6S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10693680
(1S,2R,6S,7R,10R)-1,8,9-trimethyl-4,7,10-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 102312364
(2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
CID 9499858
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124677661
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905872
1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4111172

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde?
The IUPAC name of (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde (CID 101031686) is (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde.
What is the SMILES notation for (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde?
The canonical SMILES for (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde is CC1=C(C)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)C2(C)C=O.
What is the InChIKey of (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde?
The InChIKey is WIWQRICCPPHHQZ-QHGXQIBWSA-N. The full InChI is InChI=1S/C21H23NO3/c1-12-13(2)21(5)16-15(20(12,4)19(21,3)11-23)17(24)22(18(16)25)14-9-7-6-8-10-14/h6-11,15-16H,1-5H3/t15-,16+,19?,20+,21-.
What are the key properties of (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde?
(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde has a molecular weight of 337.42 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde is sourced from PubChem (CID 101031686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).