(Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde

C19H17N3O5 — CID 14724165

IUPAC(Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde
SMILESCN(c1ccnc2ccccc12)n1cccc1C=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H13N3O.C4H4O4/c1-17(18-10-4-5-12(18)11-19)15-8-9-16-14-7-3-2-6-13(14)15;5-3(6)1-2-4(7)8/h2-11H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVJOKJZJORDJMJH-BTJKTKAUSA-N
MW367.36 g/mol
LogP2.46
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde

(Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde (PubChem CID 14724165) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde
PubChem CID14724165
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name(Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde
SMILESCN(c1ccnc2ccccc12)n1cccc1C=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H13N3O.C4H4O4/c1-17(18-10-4-5-12(18)11-19)15-8-9-16-14-7-3-2-6-13(14)15;5-3(6)1-2-4(7)8/h2-11H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVJOKJZJORDJMJH-BTJKTKAUSA-N
XLogP2.46
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;1-[(7-chloroquinolin-4-yl)-propylamino]pyrrole-2-carbaldehyde
CID 14724173
N-methyl-N-(4-piperidin-1-ylbutyl)quinolin-4-amine;oxalic acid
CID 11420170
N'-methyl-N-propyl-N'-quinolin-4-ylethane-1,2-diamine
CID 62593732
2-[2-hydroxyethyl-[3-[methyl(quinolin-4-yl)amino]propyl]amino]ethanol
CID 21424760
(E)-1-[4-(dimethylamino)piperidin-1-yl]-3-quinolin-4-ylprop-2-en-1-one
CID 75407554
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
N,N-dimethylacridine-9-carboxamide
CID 125496081
N,N-dimethyl-2-(quinolin-4-ylmethylamino)acetamide
CID 63850713
2-quinolin-4-ylpropanal
CID 54154941
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one
CID 67900325
bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708
2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid
CID 6052943

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde?
The IUPAC name of (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde (CID 14724165) is (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde is CN(c1ccnc2ccccc12)n1cccc1C=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde?
The InChIKey is VJOKJZJORDJMJH-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H13N3O.C4H4O4/c1-17(18-10-4-5-12(18)11-19)15-8-9-16-14-7-3-2-6-13(14)15;5-3(6)1-2-4(7)8/h2-11H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde?
(Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde has a molecular weight of 367.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[methyl(quinolin-4-yl)amino]pyrrole-2-carbaldehyde is sourced from PubChem (CID 14724165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).