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

C22H31N3O6 — CID 70478311

IUPACbut-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCOc1c(OC)cc(NC(C)CCCN)c2ncccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H27N3O2.C4H4O4/c1-4-11-23-18-14-8-6-10-20-17(14)15(12-16(18)22-3)21-13(2)7-5-9-19;5-3(6)1-2-4(7)8/h6,8,10,12-13,21H,4-5,7,9,11,19H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNYWUESHISUXHQW-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.28
Rot. Bonds11

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

but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 70478311) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

Compound Namebut-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine
PubChem CID70478311
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Namebut-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCOc1c(OC)cc(NC(C)CCCN)c2ncccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H27N3O2.C4H4O4/c1-4-11-23-18-14-8-6-10-20-17(14)15(12-16(18)22-3)21-13(2)7-5-9-19;5-3(6)1-2-4(7)8/h6,8,10,12-13,21H,4-5,7,9,11,19H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNYWUESHISUXHQW-UHFFFAOYSA-N
XLogP3.28
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.28
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine?
The IUPAC name of but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine (CID 70478311) is but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine.
What is the SMILES notation for but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine?
The canonical SMILES for but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine is CCCOc1c(OC)cc(NC(C)CCCN)c2ncccc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine?
The InChIKey is NYWUESHISUXHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C4H4O4/c1-4-11-23-18-14-8-6-10-20-17(14)15(12-16(18)22-3)21-13(2)7-5-9-19;5-3(6)1-2-4(7)8/h6,8,10,12-13,21H,4-5,7,9,11,19H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine?
but-2-enedioic acid;4-N-(6-methoxy-5-propoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 433.51 g/mol, XLogP of 3.28, 11 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-5-propoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 70478311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).