2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione

C25H23N3O3 — CID 102398590

IUPAC2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione
SMILESCn1c2c(c3ccccc31)C(=O)CN1CCCC[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]21
InChIInChI=1S/C25H23N3O3/c1-26-18-11-5-4-10-17(18)21-20(29)14-27-13-7-6-12-19(22(27)23(21)26)28-24(30)15-8-2-3-9-16(15)25(28)31/h2-5,8-11,19,22H,6-7,12-14H2,1H3/t19-,22-/m0/s1
InChIKeyGWKUUJVMYFHBNJ-UGKGYDQZSA-N
MW413.48 g/mol
LogP3.57
Rot. Bonds1

About 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione

2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione (PubChem CID 102398590) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione
PubChem CID102398590
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione
SMILESCn1c2c(c3ccccc31)C(=O)CN1CCCC[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]21
InChIInChI=1S/C25H23N3O3/c1-26-18-11-5-4-10-17(18)21-20(29)14-27-13-7-6-12-19(22(27)23(21)26)28-24(30)15-8-2-3-9-16(15)25(28)31/h2-5,8-11,19,22H,6-7,12-14H2,1H3/t19-,22-/m0/s1
InChIKeyGWKUUJVMYFHBNJ-UGKGYDQZSA-N
XLogP3.57
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione (CID 102398590) is 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione is Cn1c2c(c3ccccc31)C(=O)CN1CCCC[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]21.
What is the InChIKey of 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione?
The InChIKey is GWKUUJVMYFHBNJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-26-18-11-5-4-10-17(18)21-20(29)14-27-13-7-6-12-19(22(27)23(21)26)28-24(30)15-8-2-3-9-16(15)25(28)31/h2-5,8-11,19,22H,6-7,12-14H2,1H3/t19-,22-/m0/s1.
What are the key properties of 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione?
2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione has a molecular weight of 413.48 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-18-methyl-10-oxo-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraen-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 102398590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).