N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine

C22H29FN4O2 — CID 142372765

IUPACN-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine
SMILESC=CCCN1C=C(C(=C)NO)C(=C)c2cc(F)c(N3CCC(CN)C3)c(OC)c21
InChIInChI=1S/C22H29FN4O2/c1-5-6-8-26-13-18(15(3)25-28)14(2)17-10-19(23)21(22(29-4)20(17)26)27-9-7-16(11-24)12-27/h5,10,13,16,25,28H,1-3,6-9,11-12,24H2,4H3
InChIKeyQPNIDXXETFSUAQ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.40
Rot. Bonds8

About N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine

N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine (PubChem CID 142372765) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine.

Molecular Properties

Compound NameN-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine
PubChem CID142372765
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine
SMILESC=CCCN1C=C(C(=C)NO)C(=C)c2cc(F)c(N3CCC(CN)C3)c(OC)c21
InChIInChI=1S/C22H29FN4O2/c1-5-6-8-26-13-18(15(3)25-28)14(2)17-10-19(23)21(22(29-4)20(17)26)27-9-7-16(11-24)12-27/h5,10,13,16,25,28H,1-3,6-9,11-12,24H2,4H3
InChIKeyQPNIDXXETFSUAQ-UHFFFAOYSA-N
XLogP3.40
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine
CID 134603907
N-[1-[7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-8-methoxy-6-methyl-4-methylidene-1H-quinolin-3-yl]ethenyl]hydroxylamine
CID 134603920
4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
CID 63184853
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
CID 134814335
7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
CID 139960247
7-[3-(aminomethyl)pyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-6-methoxy-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 118446693
[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
CID 175880053
[1-(2,6-dibromo-4-methylphenyl)pyrrolidin-3-yl]methanamine
CID 43126275
[1-(2-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanamine
CID 43114257
[1-(2-bromo-6-fluorophenyl)pyrrolidin-3-yl]methanamine
CID 107600716
1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
CID 134603903
1-(1-cyclopropyl-4-ethenylidene-6-fluoro-8-methoxy-7-piperazin-1-ylquinolin-3-yl)propa-1,2-dien-1-ol
CID 145237925

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine?
The IUPAC name of N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine (CID 142372765) is N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine.
What is the SMILES notation for N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine?
The canonical SMILES for N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine is C=CCCN1C=C(C(=C)NO)C(=C)c2cc(F)c(N3CCC(CN)C3)c(OC)c21.
What is the InChIKey of N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine?
The InChIKey is QPNIDXXETFSUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-5-6-8-26-13-18(15(3)25-28)14(2)17-10-19(23)21(22(29-4)20(17)26)27-9-7-16(11-24)12-27/h5,10,13,16,25,28H,1-3,6-9,11-12,24H2,4H3.
What are the key properties of N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine?
N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine has a molecular weight of 400.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine is sourced from PubChem (CID 142372765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).