but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine

C25H37N3O6 — CID 70478090

IUPACbut-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H33N3O2.C4H4O4/c1-5-6-7-13-26-21-18(25-4)14-17(24-16(3)9-8-11-22)20-19(21)15(2)10-12-23-20;5-3(6)1-2-4(7)8/h10,12,14,16,24H,5-9,11,13,22H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNRNVBRRFLAUZTE-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.37
Rot. Bonds13

About but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine

but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 70478090) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

Compound Namebut-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine
PubChem CID70478090
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Namebut-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H33N3O2.C4H4O4/c1-5-6-7-13-26-21-18(25-4)14-17(24-16(3)9-8-11-22)20-19(21)15(2)10-12-23-20;5-3(6)1-2-4(7)8/h10,12,14,16,24H,5-9,11,13,22H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNRNVBRRFLAUZTE-UHFFFAOYSA-N
XLogP4.37
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine?
The IUPAC name of but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine (CID 70478090) is but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine.
What is the SMILES notation for but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine?
The canonical SMILES for but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine is CCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine?
The InChIKey is NRNVBRRFLAUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.C4H4O4/c1-5-6-7-13-26-21-18(25-4)14-17(24-16(3)9-8-11-22)20-19(21)15(2)10-12-23-20;5-3(6)1-2-4(7)8/h10,12,14,16,24H,5-9,11,13,22H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine?
but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 475.59 g/mol, XLogP of 4.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-N-(6-methoxy-4-methyl-5-pentoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 70478090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).