(3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C20H22N4O5 — CID 170727166

IUPAC(3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCN2c3ccc4c(c3OC[C@H]2C1)CN([C@H]1CCC(=O)NC1=O)C4=O
InChIInChI=1S/C20H22N4O5/c1-11(25)22-6-7-23-12(8-22)10-29-18-14-9-24(16-4-5-17(26)21-19(16)27)20(28)13(14)2-3-15(18)23/h2-3,12,16H,4-10H2,1H3,(H,21,26,27)/t12-,16+/m1/s1
InChIKeyOOHHYVXCBVJRBD-WBMJQRKESA-N
MW398.42 g/mol
LogP-0.12
Rot. Bonds1

About (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

(3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170727166) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
PubChem CID170727166
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name(3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCN2c3ccc4c(c3OC[C@H]2C1)CN([C@H]1CCC(=O)NC1=O)C4=O
InChIInChI=1S/C20H22N4O5/c1-11(25)22-6-7-23-12(8-22)10-29-18-14-9-24(16-4-5-17(26)21-19(16)27)20(28)13(14)2-3-15(18)23/h2-3,12,16H,4-10H2,1H3,(H,21,26,27)/t12-,16+/m1/s1
InChIKeyOOHHYVXCBVJRBD-WBMJQRKESA-N
XLogP-0.12
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[(7R)-5-[1-[4-[(1R,2R)-6-hydroxy-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbonyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170729856
(5R,6S)-5-(4-cyclobutyloxyphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;3-(14-oxo-5-propanoyl-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl)piperidine-2,6-dione
CID 170729063
3-[(7R)-5-[1-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170727717
benzene;3-[14-oxo-5-[(7-phenyl-7-azaspiro[3.5]nonan-2-yl)methyl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione;5,6,7,8-tetrahydronaphthalen-2-ol
CID 170728855
3-[(7R)-5-[[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170728456
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-(9-methyl-14-oxo-2,5,9,13-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl)piperidine-2,6-dione
CID 170727194
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534
3-[(7R)-5-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170728419
(3S)-1-methyl-3-[(7R)-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170728967
(3R)-3-[(7S)-5-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170728457
(3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170729129

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170727166) is (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is CC(=O)N1CCN2c3ccc4c(c3OC[C@H]2C1)CN([C@H]1CCC(=O)NC1=O)C4=O.
What is the InChIKey of (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The InChIKey is OOHHYVXCBVJRBD-WBMJQRKESA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11(25)22-6-7-23-12(8-22)10-29-18-14-9-24(16-4-5-17(26)21-19(16)27)20(28)13(14)2-3-15(18)23/h2-3,12,16H,4-10H2,1H3,(H,21,26,27)/t12-,16+/m1/s1.
What are the key properties of (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
(3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 398.42 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7R)-5-acetyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).