(1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H22N4O7 — CID 124820709

IUPAC(1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1
InChIInChI=1S/C28H22N4O7/c1-38-18-10-7-15(8-11-18)26(33)25-23-22(24-19-6-4-3-5-16(19)14-29-31(24)25)27(34)30(28(23)35)20-13-17(32(36)37)9-12-21(20)39-2/h3-14,22-25H,1-2H3/t22-,23-,24+,25+/m1/s1
InChIKeyXPPOQJRWLZLJQW-NGSHPTGOSA-N
MW526.51 g/mol
LogP3.37
Rot. Bonds6

About (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124820709) has the molecular formula C28H22N4O7 and a molecular weight of 526.51 g/mol. Its IUPAC name is (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID124820709
Molecular FormulaC28H22N4O7
Molecular Weight526.51 g/mol
Exact Mass526.15
IUPAC Name(1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1
InChIInChI=1S/C28H22N4O7/c1-38-18-10-7-15(8-11-18)26(33)25-23-22(24-19-6-4-3-5-16(19)14-29-31(24)25)27(34)30(28(23)35)20-13-17(32(36)37)9-12-21(20)39-2/h3-14,22-25H,1-2H3/t22-,23-,24+,25+/m1/s1
InChIKeyXPPOQJRWLZLJQW-NGSHPTGOSA-N
XLogP3.37
TPSA131.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 53.37
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124820709) is (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1.
What is the InChIKey of (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is XPPOQJRWLZLJQW-NGSHPTGOSA-N. The full InChI is InChI=1S/C28H22N4O7/c1-38-18-10-7-15(8-11-18)26(33)25-23-22(24-19-6-4-3-5-16(19)14-29-31(24)25)27(34)30(28(23)35)20-13-17(32(36)37)9-12-21(20)39-2/h3-14,22-25H,1-2H3/t22-,23-,24+,25+/m1/s1.
What are the key properties of (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 526.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124820709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).