2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione

C39H47N3O4 — CID 54104970

IUPAC2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione
SMILESCOc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nccc(C)c2c1OCCCCCCCCCc1ccccc1
InChIInChI=1S/C39H47N3O4/c1-28-23-24-40-36-33(41-29(2)17-16-25-42-38(43)31-21-13-14-22-32(31)39(42)44)27-34(45-3)37(35(28)36)46-26-15-8-6-4-5-7-10-18-30-19-11-9-12-20-30/h9,11-14,19-24,27,29,41H,4-8,10,15-18,25-26H2,1-3H3
InChIKeyNDCNJLAEZZNGMR-UHFFFAOYSA-N
MW621.82 g/mol
LogP8.78
Rot. Bonds18

About 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione

2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione (PubChem CID 54104970) has the molecular formula C39H47N3O4 and a molecular weight of 621.82 g/mol. Its IUPAC name is 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione
PubChem CID54104970
Molecular FormulaC39H47N3O4
Molecular Weight621.82 g/mol
Exact Mass621.36
IUPAC Name2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione
SMILESCOc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nccc(C)c2c1OCCCCCCCCCc1ccccc1
InChIInChI=1S/C39H47N3O4/c1-28-23-24-40-36-33(41-29(2)17-16-25-42-38(43)31-21-13-14-22-32(31)39(42)44)27-34(45-3)37(35(28)36)46-26-15-8-6-4-5-7-10-18-30-19-11-9-12-20-30/h9,11-14,19-24,27,29,41H,4-8,10,15-18,25-26H2,1-3H3
InChIKeyNDCNJLAEZZNGMR-UHFFFAOYSA-N
XLogP8.78
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione (CID 54104970) is 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione is COc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nccc(C)c2c1OCCCCCCCCCc1ccccc1.
What is the InChIKey of 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The InChIKey is NDCNJLAEZZNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O4/c1-28-23-24-40-36-33(41-29(2)17-16-25-42-38(43)31-21-13-14-22-32(31)39(42)44)27-34(45-3)37(35(28)36)46-26-15-8-6-4-5-7-10-18-30-19-11-9-12-20-30/h9,11-14,19-24,27,29,41H,4-8,10,15-18,25-26H2,1-3H3.
What are the key properties of 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione has a molecular weight of 621.82 g/mol, XLogP of 8.78, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-methoxy-4-methyl-5-(9-phenylnonoxy)quinolin-8-yl]amino]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 54104970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).