(4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate

C31H27N3O7 — CID 155704576

IUPAC(4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate
SMILESCOc1cc2c(cc1OCc1ccccc1)N(C(=O)Oc1ccc([N+](=O)[O-])cc1)CC(NC=O)Cc1ccccc1-2
InChIInChI=1S/C31H27N3O7/c1-39-29-16-27-26-10-6-5-9-22(26)15-23(32-20-35)18-33(31(36)41-25-13-11-24(12-14-25)34(37)38)28(27)17-30(29)40-19-21-7-3-2-4-8-21/h2-14,16-17,20,23H,15,18-19H2,1H3,(H,32,35)
InChIKeyHAGIWFCDDKARBV-UHFFFAOYSA-N
MW553.57 g/mol
LogP5.53
Rot. Bonds8

About (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate

(4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate (PubChem CID 155704576) has the molecular formula C31H27N3O7 and a molecular weight of 553.57 g/mol. Its IUPAC name is (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate
PubChem CID155704576
Molecular FormulaC31H27N3O7
Molecular Weight553.57 g/mol
Exact Mass553.18
IUPAC Name(4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate
SMILESCOc1cc2c(cc1OCc1ccccc1)N(C(=O)Oc1ccc([N+](=O)[O-])cc1)CC(NC=O)Cc1ccccc1-2
InChIInChI=1S/C31H27N3O7/c1-39-29-16-27-26-10-6-5-9-22(26)15-23(32-20-35)18-33(31(36)41-25-13-11-24(12-14-25)34(37)38)28(27)17-30(29)40-19-21-7-3-2-4-8-21/h2-14,16-17,20,23H,15,18-19H2,1H3,(H,32,35)
InChIKeyHAGIWFCDDKARBV-UHFFFAOYSA-N
XLogP5.53
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate?
The IUPAC name of (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate (CID 155704576) is (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate?
The canonical SMILES for (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate is COc1cc2c(cc1OCc1ccccc1)N(C(=O)Oc1ccc([N+](=O)[O-])cc1)CC(NC=O)Cc1ccccc1-2.
What is the InChIKey of (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate?
The InChIKey is HAGIWFCDDKARBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O7/c1-39-29-16-27-26-10-6-5-9-22(26)15-23(32-20-35)18-33(31(36)41-25-13-11-24(12-14-25)34(37)38)28(27)17-30(29)40-19-21-7-3-2-4-8-21/h2-14,16-17,20,23H,15,18-19H2,1H3,(H,32,35).
What are the key properties of (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate?
(4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate has a molecular weight of 553.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 10-formamido-4-methoxy-5-phenylmethoxy-8-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8-carboxylate is sourced from PubChem (CID 155704576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).