N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide

C23H25N5O3 — CID 14762599

IUPACN-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide
SMILESO=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H25N5O3/c29-23(25-20-7-3-4-8-22(20)28(30)31)9-10-26-11-12-27-15-21-18(13-16(27)14-26)17-5-1-2-6-19(17)24-21/h1-8,16,24H,9-15H2,(H,25,29)
InChIKeyQXYZVNBLMDBTOZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.15
Rot. Bonds5

About N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide

N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide (PubChem CID 14762599) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide
PubChem CID14762599
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide
SMILESO=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H25N5O3/c29-23(25-20-7-3-4-8-22(20)28(30)31)9-10-26-11-12-27-15-21-18(13-16(27)14-26)17-5-1-2-6-19(17)24-21/h1-8,16,24H,9-15H2,(H,25,29)
InChIKeyQXYZVNBLMDBTOZ-UHFFFAOYSA-N
XLogP3.15
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol
CID 3038961
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
CID 73057583
6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 24844161
3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 55626282
3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 46518188
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-(2-nitrophenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 23373391
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
N-naphthalen-1-yl-3-(3-piperidin-1-ylazetidin-1-yl)propanamide
CID 91830165

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide?
The IUPAC name of N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide (CID 14762599) is N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide.
What is the SMILES notation for N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide?
The canonical SMILES for N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide is O=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide?
The InChIKey is QXYZVNBLMDBTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-23(25-20-7-3-4-8-22(20)28(30)31)9-10-26-11-12-27-15-21-18(13-16(27)14-26)17-5-1-2-6-19(17)24-21/h1-8,16,24H,9-15H2,(H,25,29).
What are the key properties of N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide?
N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide has a molecular weight of 419.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide is sourced from PubChem (CID 14762599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).