N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

About N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 4239511) has the molecular formula C29H23ClN4O5 and a molecular weight of 542.98 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name	N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
PubChem CID	4239511
Molecular Formula	C29H23ClN4O5
Molecular Weight	542.98 g/mol
Exact Mass	542.14
IUPAC Name	N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILES	Cc1cc(C)cc(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChI	InChI=1S/C29H23ClN4O5/c1-15-11-16(2)13-19(12-15)33-28(36)23-24(29(33)37)26(32-10-9-17-5-3-4-6-20(17)25(23)32)27(35)31-18-7-8-21(30)22(14-18)34(38)39/h3-14,23-26H,1-2H3,(H,31,35)
InChIKey	QJTICNCAZQDWIA-UHFFFAOYSA-N
XLogP	5.02
TPSA	112.86 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 4239511) is N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is Cc1cc(C)cc(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.

What is the InChIKey of N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is QJTICNCAZQDWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O5/c1-15-11-16(2)13-19(12-15)33-28(36)23-24(29(33)37)26(32-10-9-17-5-3-4-6-20(17)25(23)32)27(35)31-18-7-8-21(30)22(14-18)34(38)39/h3-14,23-26H,1-2H3,(H,31,35).

What are the key properties of N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 542.98 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 4239511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).