2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione

C28H23N3O3 — CID 162755196

IUPAC2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione
SMILESCc1c2ccncc2cc2c3cc(OC[C@H](C)N4C(=O)c5ccccc5C4=O)ccc3n(C)c12
InChIInChI=1S/C28H23N3O3/c1-16(31-27(32)21-6-4-5-7-22(21)28(31)33)15-34-19-8-9-25-23(13-19)24-12-18-14-29-11-10-20(18)17(2)26(24)30(25)3/h4-14,16H,15H2,1-3H3/t16-/m0/s1
InChIKeyWNEPUKJNMARQDM-INIZCTEOSA-N
MW449.51 g/mol
LogP5.25
Rot. Bonds4

About 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione

2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione (PubChem CID 162755196) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione
PubChem CID162755196
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione
SMILESCc1c2ccncc2cc2c3cc(OC[C@H](C)N4C(=O)c5ccccc5C4=O)ccc3n(C)c12
InChIInChI=1S/C28H23N3O3/c1-16(31-27(32)21-6-4-5-7-22(21)28(31)33)15-34-19-8-9-25-23(13-19)24-12-18-14-29-11-10-20(18)17(2)26(24)30(25)3/h4-14,16H,15H2,1-3H3/t16-/m0/s1
InChIKeyWNEPUKJNMARQDM-INIZCTEOSA-N
XLogP5.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione (CID 162755196) is 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione is Cc1c2ccncc2cc2c3cc(OC[C@H](C)N4C(=O)c5ccccc5C4=O)ccc3n(C)c12.
What is the InChIKey of 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione?
The InChIKey is WNEPUKJNMARQDM-INIZCTEOSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-16(31-27(32)21-6-4-5-7-22(21)28(31)33)15-34-19-8-9-25-23(13-19)24-12-18-14-29-11-10-20(18)17(2)26(24)30(25)3/h4-14,16H,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione has a molecular weight of 449.51 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)oxypropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 162755196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).