2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione

C30H37N3O4 — CID 15595285

IUPAC2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione
SMILESCCCCCCOc1c(OC)cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nccc(C)c12
InChIInChI=1S/C30H37N3O4/c1-5-6-7-10-18-37-28-25(36-4)19-24(27-26(28)20(2)15-16-31-27)32-21(3)12-11-17-33-29(34)22-13-8-9-14-23(22)30(33)35/h8-9,13-16,19,21,32H,5-7,10-12,17-18H2,1-4H3
InChIKeyBXSFMLKKZKCHOU-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.39
Rot. Bonds13

About 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione

2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione (PubChem CID 15595285) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione
PubChem CID15595285
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione
SMILESCCCCCCOc1c(OC)cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nccc(C)c12
InChIInChI=1S/C30H37N3O4/c1-5-6-7-10-18-37-28-25(36-4)19-24(27-26(28)20(2)15-16-31-27)32-21(3)12-11-17-33-29(34)22-13-8-9-14-23(22)30(33)35/h8-9,13-16,19,21,32H,5-7,10-12,17-18H2,1-4H3
InChIKeyBXSFMLKKZKCHOU-UHFFFAOYSA-N
XLogP6.39
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.39
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-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione (CID 15595285) is 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione is CCCCCCOc1c(OC)cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nccc(C)c12.
What is the InChIKey of 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione?
The InChIKey is BXSFMLKKZKCHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-5-6-7-10-18-37-28-25(36-4)19-24(27-26(28)20(2)15-16-31-27)32-21(3)12-11-17-33-29(34)22-13-8-9-14-23(22)30(33)35/h8-9,13-16,19,21,32H,5-7,10-12,17-18H2,1-4H3.
What are the key properties of 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione?
2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione has a molecular weight of 503.64 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 15595285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).