(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

C19H23N5O3 — CID 170727194

IUPAC(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
SMILESCN1CC2CNCCN2c2ccc3c(c21)CN([C@H]1CCC(=O)NC1=O)C3=O
InChIInChI=1S/C19H23N5O3/c1-22-9-11-8-20-6-7-23(11)14-3-2-12-13(17(14)22)10-24(19(12)27)15-4-5-16(25)21-18(15)26/h2-3,11,15,20H,4-10H2,1H3,(H,21,25,26)/t11?,15-/m0/s1
InChIKeyXTNJMCCMJRFVEX-MHTVFEQDSA-N
MW369.43 g/mol
LogP-0.32
Rot. Bonds1

About (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

(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 (PubChem CID 170727194) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170727194
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name(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
SMILESCN1CC2CNCCN2c2ccc3c(c21)CN([C@H]1CCC(=O)NC1=O)C3=O
InChIInChI=1S/C19H23N5O3/c1-22-9-11-8-20-6-7-23(11)14-3-2-12-13(17(14)22)10-24(19(12)27)15-4-5-16(25)21-18(15)26/h2-3,11,15,20H,4-10H2,1H3,(H,21,25,26)/t11?,15-/m0/s1
InChIKeyXTNJMCCMJRFVEX-MHTVFEQDSA-N
XLogP-0.32
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
3-[7-[2-(4-methylpiperidin-4-yl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178005802
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]piperazine-2-carboxamide
CID 167729974
3-(3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]quinolin-2-yl)piperidine-2,6-dione
CID 166660984
3-[3-oxo-7-(4-piperidin-4-ylpiperidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171491722
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730033
3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171847110
3-[6-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731246
3-[7-[[2-(fluoromethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739208
3-[6-[(2-methylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728510

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC2CNCCN2c2ccc3c(c21)CN([C@H]1CCC(=O)NC1=O)C3=O.
What is the InChIKey of (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?
The InChIKey is XTNJMCCMJRFVEX-MHTVFEQDSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-22-9-11-8-20-6-7-23(11)14-3-2-12-13(17(14)22)10-24(19(12)27)15-4-5-16(25)21-18(15)26/h2-3,11,15,20H,4-10H2,1H3,(H,21,25,26)/t11?,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.43 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170727194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).