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

C27H28N4O5 — CID 53044183

IUPAC3,5-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
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCOC3c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H28N4O5/c1-15(2)17-8-10-18(11-9-17)25-24-23-21(26(32)29(5)27(33)28(23)4)22(30(24)12-13-36-25)19-7-6-16(3)20(14-19)31(34)35/h6-11,14-15,25H,12-13H2,1-5H3
InChIKeyRZNKQFDKJQWDAW-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.17
Rot. Bonds4

About 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

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 (PubChem CID 53044183) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID53044183
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3,5-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
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCOC3c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H28N4O5/c1-15(2)17-8-10-18(11-9-17)25-24-23-21(26(32)29(5)27(33)28(23)4)22(30(24)12-13-36-25)19-7-6-16(3)20(14-19)31(34)35/h6-11,14-15,25H,12-13H2,1-5H3
InChIKeyRZNKQFDKJQWDAW-UHFFFAOYSA-N
XLogP4.17
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCOC3c2ccc(C(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is RZNKQFDKJQWDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-15(2)17-8-10-18(11-9-17)25-24-23-21(26(32)29(5)27(33)28(23)4)22(30(24)12-13-36-25)19-7-6-16(3)20(14-19)31(34)35/h6-11,14-15,25H,12-13H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 488.54 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53044183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).