N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide

C26H28N4O8 — CID 140957766

IUPACN-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide
SMILESCCC(=O)NOC1=C(ONC(=O)CC)c2ccc3c4c(ccc1c24)C(ONC(=O)CC)=C3ONC(=O)CC
InChIInChI=1S/C26H28N4O8/c1-5-17(31)27-35-23-13-9-10-15-22-16(12-11-14(21(13)22)24(23)36-28-18(32)6-2)26(38-30-20(34)8-4)25(15)37-29-19(33)7-3/h9-12H,5-8H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34)
InChIKeyOZYAPHXHFOZMLE-UHFFFAOYSA-N
MW524.53 g/mol
LogP2.95
Rot. Bonds12

About N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide

N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide (PubChem CID 140957766) has the molecular formula C26H28N4O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide.

Molecular Properties

Compound NameN-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide
PubChem CID140957766
Molecular FormulaC26H28N4O8
Molecular Weight524.53 g/mol
Exact Mass524.19
IUPAC NameN-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide
SMILESCCC(=O)NOC1=C(ONC(=O)CC)c2ccc3c4c(ccc1c24)C(ONC(=O)CC)=C3ONC(=O)CC
InChIInChI=1S/C26H28N4O8/c1-5-17(31)27-35-23-13-9-10-15-22-16(12-11-14(21(13)22)24(23)36-28-18(32)6-2)26(38-30-20(34)8-4)25(15)37-29-19(33)7-3/h9-12H,5-8H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34)
InChIKeyOZYAPHXHFOZMLE-UHFFFAOYSA-N
XLogP2.95
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide with MolForge

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Related Compounds

N-pyridin-2-yloxypropanamide
CID 22270646
N-(4-chlorophenoxy)propanamide
CID 87714410
ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate
CID 140957707
N-(2,4,5-trichlorophenoxy)propanamide
CID 87201039
N-[(2S)-2-amino-2-phenylethyl]propanamide
CID 95015221
methyl 2-(4-hydroxyphenyl)-2-(propanoylamino)acetate
CID 10125222
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-[6-(propanoylamino)-2-pyridinyl]propanamide
CID 835275
N-[(2-amino-6-fluorophenyl)methoxy]propanamide
CID 90192871
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
N'-(2-phenoxyacetyl)propanehydrazide
CID 4508940
N-[3-methyl-4-[2-methyl-4-(propanoylamino)phenyl]phenyl]propanamide
CID 4316551

Frequently Asked Questions

What is the IUPAC name of N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide?
The IUPAC name of N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide (CID 140957766) is N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide.
What is the SMILES notation for N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide?
The canonical SMILES for N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide is CCC(=O)NOC1=C(ONC(=O)CC)c2ccc3c4c(ccc1c24)C(ONC(=O)CC)=C3ONC(=O)CC.
What is the InChIKey of N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide?
The InChIKey is OZYAPHXHFOZMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O8/c1-5-17(31)27-35-23-13-9-10-15-22-16(12-11-14(21(13)22)24(23)36-28-18(32)6-2)26(38-30-20(34)8-4)25(15)37-29-19(33)7-3/h9-12H,5-8H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34).
What are the key properties of N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide?
N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide has a molecular weight of 524.53 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide is sourced from PubChem (CID 140957766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).