(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C24H22N4O6 — CID 95059685

IUPAC(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N4O6/c1-13-4-5-15(12-17(13)28(32)33)19-18-20(25(2)24(31)26(3)23(18)30)21-22(34-11-10-27(19)21)14-6-8-16(29)9-7-14/h4-9,12,22,29H,10-11H2,1-3H3/t22-/m0/s1
InChIKeyLNELEMYDTLSKCV-QFIPXVFZSA-N
MW462.46 g/mol
LogP2.75
Rot. Bonds3

About (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 95059685) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID95059685
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N4O6/c1-13-4-5-15(12-17(13)28(32)33)19-18-20(25(2)24(31)26(3)23(18)30)21-22(34-11-10-27(19)21)14-6-8-16(29)9-7-14/h4-9,12,22,29H,10-11H2,1-3H3/t22-/m0/s1
InChIKeyLNELEMYDTLSKCV-QFIPXVFZSA-N
XLogP2.75
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-13-(4-propan-2-ylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044183
(13S)-13-(4-methoxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059673
(13S)-13-(4-ethylphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059691
3,5-dimethyl-8-(3-methylphenyl)-13-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044443
(13R)-8,13-bis(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067676
13-[4-(dimethylamino)phenyl]-3,5-dimethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900575
(13R)-13-(3-hydroxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059883
(13S)-13-(4-fluorophenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059918
(13S)-8-(4-bromophenyl)-13-(3,4-dihydroxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 40899277
3,5-dimethyl-13-(3-methylphenyl)-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044429
8-(4-methoxyphenyl)-3,5-dimethyl-13-(2-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 46263100
13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900917

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 95059685) is (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is LNELEMYDTLSKCV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-13-4-5-15(12-17(13)28(32)33)19-18-20(25(2)24(31)26(3)23(18)30)21-22(34-11-10-27(19)21)14-6-8-16(29)9-7-14/h4-9,12,22,29H,10-11H2,1-3H3/t22-/m0/s1.
What are the key properties of (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 462.46 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(4-hydroxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 95059685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).