(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

C25H24N4O6 — CID 95059673

IUPAC(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
SMILESCOc1ccc([C@@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C25H24N4O6/c1-14-5-6-16(13-18(14)29(32)33)20-19-21(26(2)25(31)27(3)24(19)30)22-23(35-12-11-28(20)22)15-7-9-17(34-4)10-8-15/h5-10,13,23H,11-12H2,1-4H3/t23-/m0/s1
InChIKeyJQTCOTNVHBPTMM-QHCPKHFHSA-N
MW476.49 g/mol
LogP3.05
Rot. Bonds4

About (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

(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 (PubChem CID 95059673) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95059673
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name(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
SMILESCOc1ccc([C@@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C25H24N4O6/c1-14-5-6-16(13-18(14)29(32)33)20-19-21(26(2)25(31)27(3)24(19)30)22-23(35-12-11-28(20)22)15-7-9-17(34-4)10-8-15/h5-10,13,23H,11-12H2,1-4H3/t23-/m0/s1
InChIKeyJQTCOTNVHBPTMM-QHCPKHFHSA-N
XLogP3.05
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
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

(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
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-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
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
(13R)-8-(4-methoxyphenyl)-3,5-dimethyl-13-(4-propoxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 92717456
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
(13S)-13-(2,5-dihydroxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067246
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)-8-(4-methoxyphenyl)-3,5-dimethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41028979
(13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067620
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2OCCn3c(-c4ccc(C)c([N+](=O)[O-])c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1.
What is the InChIKey of (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?
The InChIKey is JQTCOTNVHBPTMM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-14-5-6-16(13-18(14)29(32)33)20-19-21(26(2)25(31)27(3)24(19)30)22-23(35-12-11-28(20)22)15-7-9-17(34-4)10-8-15/h5-10,13,23H,11-12H2,1-4H3/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95059673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).