(1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C20H22N2O5 — CID 90832106

IUPAC(1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESCC(C)(C)c1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-20(2,3)13-7-5-11(9-14(13)22(26)27)21-18(24)16-10-4-6-12(15(23)8-10)17(16)19(21)25/h5,7,9-10,12,24-25H,4,6,8H2,1-3H3/t10-,12+/m0/s1
InChIKeyKXZSHHFJFZGQST-CMPLNLGQSA-N
MW370.41 g/mol
LogP4.03
Rot. Bonds2

About (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

(1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 90832106) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID90832106
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESCC(C)(C)c1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-20(2,3)13-7-5-11(9-14(13)22(26)27)21-18(24)16-10-4-6-12(15(23)8-10)17(16)19(21)25/h5,7,9-10,12,24-25H,4,6,8H2,1-3H3/t10-,12+/m0/s1
InChIKeyKXZSHHFJFZGQST-CMPLNLGQSA-N
XLogP4.03
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,7S,8S,10R)-4-(4-tert-butyl-3-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91364584
(1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 91563166
(1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 91076925
(1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91573049
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 91585667
(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115004
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-tert-butyl-3-nitrophenyl)methanone;hydrochloride
CID 120659274
1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119357035
(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210
(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 90832106) is (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is CC(C)(C)c1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is KXZSHHFJFZGQST-CMPLNLGQSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-20(2,3)13-7-5-11(9-14(13)22(26)27)21-18(24)16-10-4-6-12(15(23)8-10)17(16)19(21)25/h5,7,9-10,12,24-25H,4,6,8H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 370.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 90832106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).