(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

C21H24N2O4 — CID 91364584

IUPAC(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
SMILESCC(C)(C)c1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O4/c1-21(2,3)15-7-4-10(8-16(15)23(26)27)22-19(24)17-11-5-6-12(14-9-13(11)14)18(17)20(22)25/h4,7-8,11-14,24-25H,5-6,9H2,1-3H3/t11-,12+,13+,14-
InChIKeyDRMPNTYYXAKHTQ-LVEBTZEWSA-N
MW368.43 g/mol
LogP4.70
Rot. Bonds2

About (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

(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 (PubChem CID 91364584) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91364584
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(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
SMILESCC(C)(C)c1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O4/c1-21(2,3)15-7-4-10(8-16(15)23(26)27)22-19(24)17-11-5-6-12(14-9-13(11)14)18(17)20(22)25/h4,7-8,11-14,24-25H,5-6,9H2,1-3H3/t11-,12+,13+,14-
InChIKeyDRMPNTYYXAKHTQ-LVEBTZEWSA-N
XLogP4.70
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(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
(1S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91002512
(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
(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115004
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
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038
(4-tert-butyl-3-nitrophenyl)imino-iminoazanium
CID 164938242
4-(4-tert-butyl-3-nitrophenyl)pyridine
CID 141338733
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1[N+](=O)[O-].
What is the InChIKey of (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?
The InChIKey is DRMPNTYYXAKHTQ-LVEBTZEWSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2,3)15-7-4-10(8-16(15)23(26)27)22-19(24)17-11-5-6-12(14-9-13(11)14)18(17)20(22)25/h4,7-8,11-14,24-25H,5-6,9H2,1-3H3/t11-,12+,13+,14-.
What are the key properties of (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?
(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 has a molecular weight of 368.43 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91364584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).