(E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C27H30FN3O2 — CID 45237611

IUPAC(E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1cccc2cc(CN(CC3CCCO3)C(=O)/C=C/c3cccc(F)c3)c(N(C)C)nc12
InChIInChI=1S/C27H30FN3O2/c1-19-7-4-9-21-16-22(27(30(2)3)29-26(19)21)17-31(18-24-11-6-14-33-24)25(32)13-12-20-8-5-10-23(28)15-20/h4-5,7-10,12-13,15-16,24H,6,11,14,17-18H2,1-3H3/b13-12+
InChIKeyHNSRKVVNVMCHNJ-OUKQBFOZSA-N
MW447.55 g/mol
LogP4.97
Rot. Bonds7

About (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 45237611) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID45237611
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name(E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1cccc2cc(CN(CC3CCCO3)C(=O)/C=C/c3cccc(F)c3)c(N(C)C)nc12
InChIInChI=1S/C27H30FN3O2/c1-19-7-4-9-21-16-22(27(30(2)3)29-26(19)21)17-31(18-24-11-6-14-33-24)25(32)13-12-20-8-5-10-23(28)15-20/h4-5,7-10,12-13,15-16,24H,6,11,14,17-18H2,1-3H3/b13-12+
InChIKeyHNSRKVVNVMCHNJ-OUKQBFOZSA-N
XLogP4.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 45226958
N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45204109
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide
CID 28634596
N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-fluorobenzamide
CID 29153761
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
CID 71915579
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26352971
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021390

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 45237611) is (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1cccc2cc(CN(CC3CCCO3)C(=O)/C=C/c3cccc(F)c3)c(N(C)C)nc12.
What is the InChIKey of (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is HNSRKVVNVMCHNJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-19-7-4-9-21-16-22(27(30(2)3)29-26(19)21)17-31(18-24-11-6-14-33-24)25(32)13-12-20-8-5-10-23(28)15-20/h4-5,7-10,12-13,15-16,24H,6,11,14,17-18H2,1-3H3/b13-12+.
What are the key properties of (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 447.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 45237611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).