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)propanoic acid

C21H17NO4 — CID 3104046

IUPAC3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C21H17NO4/c23-15(24)9-10-22-20(25)18-16-11-5-1-2-6-12(11)17(19(18)21(22)26)14-8-4-3-7-13(14)16/h1-8,16-19H,9-10H2,(H,23,24)
InChIKeyLVWFLTFTSGBKPM-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.35
Rot. Bonds3

About 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)propanoic acid

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)propanoic acid (PubChem CID 3104046) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 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)propanoic acid.

Molecular Properties

Compound Name3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoic acid
PubChem CID3104046
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C21H17NO4/c23-15(24)9-10-22-20(25)18-16-11-5-1-2-6-12(11)17(19(18)21(22)26)14-8-4-3-7-13(14)16/h1-8,16-19H,9-10H2,(H,23,24)
InChIKeyLVWFLTFTSGBKPM-UHFFFAOYSA-N
XLogP2.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethyl)-3a,4,9,9a-tetrahydro-1H-4,9-ethanobenzo[f]isoindole-1,3,10(2H)-trione
CID 2856948
N-(2-{16,18-dioxo-17-azapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl}ethyl)acetamide
CID 2960427
4-((11S,15R)-12,14-dioxo-11,12,14,15-tetrahydro-9H-9,10-[3,4]epipyrroloanthracen-13(10H)-yl)butanoic acid
CID 16410878
17-Heptyl-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 155519911
2-((11S,15R)-12,14-dioxo-11,12,14,15-tetrahydro-9H-9,10-[3,4]epipyrroloanthracen-13(10H)-yl)propanoic acid
CID 16410673
3-[(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]propanoic acid
CID 16411115
(9R,10S,11S,15R)-13-methyl-10,11-dihydro-9H-9,10-[3,4]epipyrroloanthracene-12,14(13H,15H)-dione
CID 16411222
Benzo[f]isoindol-1,3(1H,3H)-dione, 3a,4,9,9a-tetrahydro-4,9-O-benzeno-2-hexyl-
CID 601368
17-Octyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 122366667
2-(16,18-Dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]-nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid
CID 2902863
Cambridge id 5913503
CID 2876004
16-[N,N-bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.0<2,7>.0<9,14>]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2884866

Frequently Asked Questions

What is the IUPAC name of 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)propanoic acid?
The IUPAC name of 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)propanoic acid (CID 3104046) is 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)propanoic acid.
What is the SMILES notation for 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)propanoic acid?
The canonical SMILES for 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)propanoic acid is O=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of 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)propanoic acid?
The InChIKey is LVWFLTFTSGBKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-15(24)9-10-22-20(25)18-16-11-5-1-2-6-12(11)17(19(18)21(22)26)14-8-4-3-7-13(14)16/h1-8,16-19H,9-10H2,(H,23,24).
What are the key properties of 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)propanoic acid?
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)propanoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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)propanoic acid is sourced from PubChem (CID 3104046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).