[4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate

C25H19N2O4+ — CID 98509639

IUPAC[4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4c5ccccc5[C@@H]([C@@H]3C2=O)[n+]2ccccc24)cc1
InChIInChI=1S/C25H19N2O4/c1-14(28)31-16-11-9-15(10-12-16)27-24(29)21-20-17-6-2-3-7-18(17)23(22(21)25(27)30)26-13-5-4-8-19(20)26/h2-13,20-23H,1H3/q+1/t20-,21-,22-,23+/m1/s1
InChIKeyIXNLIOXRAHTORI-ODAXIHTASA-N
MW411.44 g/mol
LogP2.75
Rot. Bonds2

About [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate

[4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate (PubChem CID 98509639) has the molecular formula C25H19N2O4+ and a molecular weight of 411.44 g/mol. Its IUPAC name is [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
PubChem CID98509639
Molecular FormulaC25H19N2O4+
Molecular Weight411.44 g/mol
Exact Mass411.13
IUPAC Name[4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4c5ccccc5[C@@H]([C@@H]3C2=O)[n+]2ccccc24)cc1
InChIInChI=1S/C25H19N2O4/c1-14(28)31-16-11-9-15(10-12-16)27-24(29)21-20-17-6-2-3-7-18(17)23(22(21)25(27)30)26-13-5-4-8-19(20)26/h2-13,20-23H,1H3/q+1/t20-,21-,22-,23+/m1/s1
InChIKeyIXNLIOXRAHTORI-ODAXIHTASA-N
XLogP2.75
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate with MolForge

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Related Compounds

[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-methylprop-2-enoate
CID 1100274
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
[4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate
CID 163170691
[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] prop-2-enoate
CID 1100277
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
[4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98119265
17-(4-phenoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2931033
[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate
CID 1216714
(15S,19R)-17-[4-(4-methoxyphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1218205

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate?
The IUPAC name of [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate (CID 98509639) is [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate.
What is the SMILES notation for [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate?
The canonical SMILES for [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4c5ccccc5[C@@H]([C@@H]3C2=O)[n+]2ccccc24)cc1.
What is the InChIKey of [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate?
The InChIKey is IXNLIOXRAHTORI-ODAXIHTASA-N. The full InChI is InChI=1S/C25H19N2O4/c1-14(28)31-16-11-9-15(10-12-16)27-24(29)21-20-17-6-2-3-7-18(17)23(22(21)25(27)30)26-13-5-4-8-19(20)26/h2-13,20-23H,1H3/q+1/t20-,21-,22-,23+/m1/s1.
What are the key properties of [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate?
[4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate has a molecular weight of 411.44 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate is sourced from PubChem (CID 98509639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).