(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride

C21H25Cl3N6O2 — CID 140500519

IUPAC(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)cn1)NO
InChIInChI=1S/C21H22N6O2.3ClH/c28-21(26-29)8-7-16-11-23-20(12-22-16)25-18-9-10-27(14-18)13-17-6-5-15-3-1-2-4-19(15)24-17;;;/h1-8,11-12,18,29H,9-10,13-14H2,(H,23,25)(H,26,28);3*1H/b8-7+;;;/t18-;;;/m1.../s1
InChIKeyMYVPCJVZALVMIT-JTBNIBHJSA-N
MW499.83 g/mol
LogP3.50
Rot. Bonds6

About (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride

(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride (PubChem CID 140500519) has the molecular formula C21H25Cl3N6O2 and a molecular weight of 499.83 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride
PubChem CID140500519
Molecular FormulaC21H25Cl3N6O2
Molecular Weight499.83 g/mol
Exact Mass498.11
IUPAC Name(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)cn1)NO
InChIInChI=1S/C21H22N6O2.3ClH/c28-21(26-29)8-7-16-11-23-20(12-22-16)25-18-9-10-27(14-18)13-17-6-5-15-3-1-2-4-19(15)24-17;;;/h1-8,11-12,18,29H,9-10,13-14H2,(H,23,25)(H,26,28);3*1H/b8-7+;;;/t18-;;;/m1.../s1
InChIKeyMYVPCJVZALVMIT-JTBNIBHJSA-N
XLogP3.50
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.83
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride 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

acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
(E)-3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 135900404
3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
CID 173048701
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 135900392
N-hydroxy-3-[5-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 136501071
(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
CID 135900425
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
3-[5-[[(3R)-1-[2-(2-chlorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048729
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride (CID 140500519) is (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride is Cl.Cl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)cn1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride?
The InChIKey is MYVPCJVZALVMIT-JTBNIBHJSA-N. The full InChI is InChI=1S/C21H22N6O2.3ClH/c28-21(26-29)8-7-16-11-23-20(12-22-16)25-18-9-10-27(14-18)13-17-6-5-15-3-1-2-4-19(15)24-17;;;/h1-8,11-12,18,29H,9-10,13-14H2,(H,23,25)(H,26,28);3*1H/b8-7+;;;/t18-;;;/m1.../s1.
What are the key properties of (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride?
(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride has a molecular weight of 499.83 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride is sourced from PubChem (CID 140500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).