2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane

C30H31N5O2S — CID 167444584

IUPAC2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane
SMILESC/N=C/C(=C(\N)c1ccc(OCc2nc3ccccc3cc2C(N)=O)cc1)c1ccncc1.CSC1CC1
InChIInChI=1S/C26H23N5O2.C4H8S/c1-29-15-22(17-10-12-30-13-11-17)25(27)18-6-8-20(9-7-18)33-16-24-21(26(28)32)14-19-4-2-3-5-23(19)31-24;1-5-4-2-3-4/h2-15H,16,27H2,1H3,(H2,28,32);4H,2-3H2,1H3/b25-22+,29-15+;
InChIKeyFJNKTGGNVRAYKL-VNHDFSHDSA-N
MW525.68 g/mol
LogP5.35
Rot. Bonds8

About 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane

2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane (PubChem CID 167444584) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane.

Molecular Properties

Compound Name2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane
PubChem CID167444584
Molecular FormulaC30H31N5O2S
Molecular Weight525.68 g/mol
Exact Mass525.22
IUPAC Name2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane
SMILESC/N=C/C(=C(\N)c1ccc(OCc2nc3ccccc3cc2C(N)=O)cc1)c1ccncc1.CSC1CC1
InChIInChI=1S/C26H23N5O2.C4H8S/c1-29-15-22(17-10-12-30-13-11-17)25(27)18-6-8-20(9-7-18)33-16-24-21(26(28)32)14-19-4-2-3-5-23(19)31-24;1-5-4-2-3-4/h2-15H,16,27H2,1H3,(H2,28,32);4H,2-3H2,1H3/b25-22+,29-15+;
InChIKeyFJNKTGGNVRAYKL-VNHDFSHDSA-N
XLogP5.35
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid
CID 167444508
2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide
CID 174037149
tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate
CID 174037470
2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one
CID 167444503
3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine
CID 174037357
(Z)-1-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
CID 167444569
2-(cyclopropylmethoxy)quinoline-3-carboxamide
CID 154066265
3-(dimethylamino)-2-pyridin-4-yl-1-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 74959817
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
4-[(3-methylquinoxalin-2-yl)methoxy]benzoic acid
CID 4601596
2-[1-[2-(4-ethoxyphenoxy)propanoyl]piperidin-4-yl]quinoline-3-carboxamide
CID 110237800
(E)-2-quinolin-3-ylbut-2-enamide
CID 174944026

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane?
The IUPAC name of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane (CID 167444584) is 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane.
What is the SMILES notation for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane?
The canonical SMILES for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane is C/N=C/C(=C(\N)c1ccc(OCc2nc3ccccc3cc2C(N)=O)cc1)c1ccncc1.CSC1CC1.
What is the InChIKey of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane?
The InChIKey is FJNKTGGNVRAYKL-VNHDFSHDSA-N. The full InChI is InChI=1S/C26H23N5O2.C4H8S/c1-29-15-22(17-10-12-30-13-11-17)25(27)18-6-8-20(9-7-18)33-16-24-21(26(28)32)14-19-4-2-3-5-23(19)31-24;1-5-4-2-3-4/h2-15H,16,27H2,1H3,(H2,28,32);4H,2-3H2,1H3/b25-22+,29-15+;.
What are the key properties of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane?
2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane has a molecular weight of 525.68 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane is sourced from PubChem (CID 167444584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).