2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione

C32H33N3O5 — CID 86710376

IUPAC2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione
SMILESC=C(OCC)c1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OC[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H33N3O5/c1-7-39-20(5)25-15-26-22-12-13-33-19(4)29(22)32(38)34(6)27(26)16-28(25)40-17-21(14-18(2)3)35-30(36)23-10-8-9-11-24(23)31(35)37/h8-13,15-16,18,21H,5,7,14,17H2,1-4,6H3/t21-/m0/s1
InChIKeySIJVZEQMIPRLGR-NRFANRHFSA-N
MW539.63 g/mol
LogP5.49
Rot. Bonds9

About 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione

2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione (PubChem CID 86710376) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione
PubChem CID86710376
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione
SMILESC=C(OCC)c1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OC[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H33N3O5/c1-7-39-20(5)25-15-26-22-12-13-33-19(4)29(22)32(38)34(6)27(26)16-28(25)40-17-21(14-18(2)3)35-30(36)23-10-8-9-11-24(23)31(35)37/h8-13,15-16,18,21H,5,7,14,17H2,1-4,6H3/t21-/m0/s1
InChIKeySIJVZEQMIPRLGR-NRFANRHFSA-N
XLogP5.49
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione (CID 86710376) is 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione is C=C(OCC)c1cc2c3ccnc(C)c3c(=O)n(C)c2cc1OC[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione?
The InChIKey is SIJVZEQMIPRLGR-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-7-39-20(5)25-15-26-22-12-13-33-19(4)29(22)32(38)34(6)27(26)16-28(25)40-17-21(14-18(2)3)35-30(36)23-10-8-9-11-24(23)31(35)37/h8-13,15-16,18,21H,5,7,14,17H2,1-4,6H3/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione has a molecular weight of 539.63 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[9-(1-ethoxyethenyl)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 86710376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).