4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol

C21H29N3O2 — CID 143159693

IUPAC4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
SMILESC/C=C/CNCC1CN(CCc2ccnc3ccc(OC)cc23)CC1O
InChIInChI=1S/C21H29N3O2/c1-3-4-9-22-13-17-14-24(15-21(17)25)11-8-16-7-10-23-20-6-5-18(26-2)12-19(16)20/h3-7,10,12,17,21-22,25H,8-9,11,13-15H2,1-2H3/b4-3+
InChIKeyLLRGWTUHUFYQAJ-ONEGZZNKSA-N
MW355.48 g/mol
LogP2.24
Rot. Bonds8

About 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol

4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol (PubChem CID 143159693) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
PubChem CID143159693
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
SMILESC/C=C/CNCC1CN(CCc2ccnc3ccc(OC)cc23)CC1O
InChIInChI=1S/C21H29N3O2/c1-3-4-9-22-13-17-14-24(15-21(17)25)11-8-16-7-10-23-20-6-5-18(26-2)12-19(16)20/h3-7,10,12,17,21-22,25H,8-9,11,13-15H2,1-2H3/b4-3+
InChIKeyLLRGWTUHUFYQAJ-ONEGZZNKSA-N
XLogP2.24
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
CID 11619318
3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453868
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825
3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453246
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 66921350
3-[1-(3-cyclohexylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454390
(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
CID 11677117
[1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl] N-[2-(2,5-difluorophenyl)ethenyl]carbamate
CID 68569352
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol (CID 143159693) is 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol is C/C=C/CNCC1CN(CCc2ccnc3ccc(OC)cc23)CC1O.
What is the InChIKey of 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol?
The InChIKey is LLRGWTUHUFYQAJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-4-9-22-13-17-14-24(15-21(17)25)11-8-16-7-10-23-20-6-5-18(26-2)12-19(16)20/h3-7,10,12,17,21-22,25H,8-9,11,13-15H2,1-2H3/b4-3+.
What are the key properties of 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol?
4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol has a molecular weight of 355.48 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 143159693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).