N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride

C22H25Cl3IN5O2 — CID 173164735

IUPACN-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(C=Cc1ccc(N[C@@H]2CCN(Cc3ccc4ccccc4n3)C2I)nc1)NO
InChIInChI=1S/C22H22IN5O2.3ClH/c23-22-19(26-20-9-5-15(13-24-20)6-10-21(29)27-30)11-12-28(22)14-17-8-7-16-3-1-2-4-18(16)25-17;;;/h1-10,13,19,22,30H,11-12,14H2,(H,24,26)(H,27,29);3*1H/t19-,22?;;;/m1.../s1
InChIKeySLIGCYILJBRFIO-WABDWBDGSA-N
MW624.74 g/mol
LogP4.86
Rot. Bonds6

About N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride

N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride (PubChem CID 173164735) has the molecular formula C22H25Cl3IN5O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride.

Molecular Properties

Compound NameN-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride
PubChem CID173164735
Molecular FormulaC22H25Cl3IN5O2
Molecular Weight624.74 g/mol
Exact Mass623.01
IUPAC NameN-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(C=Cc1ccc(N[C@@H]2CCN(Cc3ccc4ccccc4n3)C2I)nc1)NO
InChIInChI=1S/C22H22IN5O2.3ClH/c23-22-19(26-20-9-5-15(13-24-20)6-10-21(29)27-30)11-12-28(22)14-17-8-7-16-3-1-2-4-18(16)25-17;;;/h1-10,13,19,22,30H,11-12,14H2,(H,24,26)(H,27,29);3*1H/t19-,22?;;;/m1.../s1
InChIKeySLIGCYILJBRFIO-WABDWBDGSA-N
XLogP4.86
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride
CID 140500519
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
4-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 87636996
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87637365
(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637103
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173125304
(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636638
N-hydroxy-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;hydrochloride
CID 173124866
(E)-3-[6-[[(3R)-1-cycloheptylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636226
(E)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87638278

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride?
The IUPAC name of N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride (CID 173164735) is N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride.
What is the SMILES notation for N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride?
The canonical SMILES for N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride is Cl.Cl.Cl.O=C(C=Cc1ccc(N[C@@H]2CCN(Cc3ccc4ccccc4n3)C2I)nc1)NO.
What is the InChIKey of N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride?
The InChIKey is SLIGCYILJBRFIO-WABDWBDGSA-N. The full InChI is InChI=1S/C22H22IN5O2.3ClH/c23-22-19(26-20-9-5-15(13-24-20)6-10-21(29)27-30)11-12-28(22)14-17-8-7-16-3-1-2-4-18(16)25-17;;;/h1-10,13,19,22,30H,11-12,14H2,(H,24,26)(H,27,29);3*1H/t19-,22?;;;/m1.../s1.
What are the key properties of N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride?
N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride has a molecular weight of 624.74 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[6-[[(3R)-2-iodo-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;trihydrochloride is sourced from PubChem (CID 173164735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).