2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine

C26H21N3O3 — CID 54583032

IUPAC2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine
SMILESNc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIInChI=1S/C26H21N3O3/c27-25-19-7-3-4-8-20(19)28-26-24(25)22(16-9-12-17(13-10-16)29(30)31)23-18-6-2-1-5-15(18)11-14-21(23)32-26/h1-2,5-6,9-14,22H,3-4,7-8H2,(H2,27,28)
InChIKeyZAYJCQAUIAWUDR-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.89
Rot. Bonds2

About 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine

2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine (PubChem CID 54583032) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine
PubChem CID54583032
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine
SMILESNc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIInChI=1S/C26H21N3O3/c27-25-19-7-3-4-8-20(19)28-26-24(25)22(16-9-12-17(13-10-16)29(30)31)23-18-6-2-1-5-15(18)11-14-21(23)32-26/h1-2,5-6,9-14,22H,3-4,7-8H2,(H2,27,28)
InChIKeyZAYJCQAUIAWUDR-UHFFFAOYSA-N
XLogP5.89
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine?
The IUPAC name of 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine (CID 54583032) is 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine.
What is the SMILES notation for 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine?
The canonical SMILES for 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine is Nc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)c1c(ccc4ccccc14)O3)CCCC2.
What is the InChIKey of 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine?
The InChIKey is ZAYJCQAUIAWUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c27-25-19-7-3-4-8-20(19)28-26-24(25)22(16-9-12-17(13-10-16)29(30)31)23-18-6-2-1-5-15(18)11-14-21(23)32-26/h1-2,5-6,9-14,22H,3-4,7-8H2,(H2,27,28).
What are the key properties of 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine?
2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine has a molecular weight of 423.47 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine is sourced from PubChem (CID 54583032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).