(3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione

C18H18N4O4 — CID 170727084

IUPAC(3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC=C2CNCCN24)C(=O)N1
InChIInChI=1S/C18H18N4O4/c23-16-2-1-13(17(24)20-16)22-8-10-5-14-15(6-12(10)18(22)25)26-9-11-7-19-3-4-21(11)14/h5-6,9,13,19H,1-4,7-8H2,(H,20,23,24)/t13-/m0/s1
InChIKeyQKHCREYLVITYRW-ZDUSSCGKSA-N
MW354.37 g/mol
LogP0.09
Rot. Bonds1

About (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione

(3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione (PubChem CID 170727084) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione
PubChem CID170727084
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name(3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC=C2CNCCN24)C(=O)N1
InChIInChI=1S/C18H18N4O4/c23-16-2-1-13(17(24)20-16)22-8-10-5-14-15(6-12(10)18(22)25)26-9-11-7-19-3-4-21(11)14/h5-6,9,13,19H,1-4,7-8H2,(H,20,23,24)/t13-/m0/s1
InChIKeyQKHCREYLVITYRW-ZDUSSCGKSA-N
XLogP0.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione with MolForge

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Related Compounds

(3S)-3-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164919945
3-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione
CID 156805959
3-(7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl)piperidine-2,6-dione
CID 169202856
3-(5-methyl-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl)piperidine-2,6-dione
CID 170728983
(3S)-3-(6-oxospiro[4,8-dihydro-3H-pyrano[3,2-f]isoindole-2,3'-azetidine]-7-yl)piperidine-2,6-dione
CID 170927699
3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920093
(3S)-3-(6-oxospiro[4,8-dihydro-3H-pyrrolo[3,4-g][1,4]benzoxazine-2,3'-azetidine]-7-yl)piperidine-2,6-dione
CID 170927648
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
3-(7-oxospiro[1,5-dihydrofuro[3,4-f]isoindole-3,4'-piperidine]-6-yl)piperidine-2,6-dione
CID 169202846
2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde
CID 164920140
3-(5-fluoro-3-oxo-6-piperidin-4-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 156787370

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione (CID 170727084) is (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC=C2CNCCN24)C(=O)N1.
What is the InChIKey of (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione?
The InChIKey is QKHCREYLVITYRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-16-2-1-13(17(24)20-16)22-8-10-5-14-15(6-12(10)18(22)25)26-9-11-7-19-3-4-21(11)14/h5-6,9,13,19H,1-4,7-8H2,(H,20,23,24)/t13-/m0/s1.
What are the key properties of (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione?
(3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione has a molecular weight of 354.37 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),7,11,16-tetraen-14-yl)piperidine-2,6-dione is sourced from PubChem (CID 170727084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).