(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

C18H28Cl2N4O2 — CID 87789937

IUPAC(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc(NC2CCN(CC3CCCC3)C2)nc1)NO
InChIInChI=1S/C18H26N4O2.2ClH/c23-18(21-24)8-6-14-5-7-17(19-11-14)20-16-9-10-22(13-16)12-15-3-1-2-4-15;;/h5-8,11,15-16,24H,1-4,9-10,12-13H2,(H,19,20)(H,21,23);2*1H/b8-6+;;
InChIKeyYNYUQOCWYRYACD-OVGXCEQFSA-N
MW403.35 g/mol
LogP3.12
Rot. Bonds6

About (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 87789937) has the molecular formula C18H28Cl2N4O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID87789937
Molecular FormulaC18H28Cl2N4O2
Molecular Weight403.35 g/mol
Exact Mass402.16
IUPAC Name(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc(NC2CCN(CC3CCCC3)C2)nc1)NO
InChIInChI=1S/C18H26N4O2.2ClH/c23-18(21-24)8-6-14-5-7-17(19-11-14)20-16-9-10-22(13-16)12-15-3-1-2-4-15;;/h5-8,11,15-16,24H,1-4,9-10,12-13H2,(H,19,20)(H,21,23);2*1H/b8-6+;;
InChIKeyYNYUQOCWYRYACD-OVGXCEQFSA-N
XLogP3.12
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

6-{3-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-propylamino}-nicotinonitrile
CID 11809137
(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-(pyridin-2-ylcarbamoylamino)butanamide
CID 49862191
(E)-3-[3-[(tert-butylamino)methyl]-2-(2-methylpropyl)imidazo[1,2-a]pyridin-7-yl]-N-hydroxyprop-2-enamide
CID 25053942
(2S)-N-[(2S)-1-[(2S)-2-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 73777101
(2S)-N-[(2S)-1-[(2S)-2-(acetamidomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 117888130
(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[(methylcarbamoylamino)methyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-1-oxobutan-2-yl]propanamide
CID 117888137
US10343992, Example 28
CID 122590409
N-methyl-N-[(3S)-1-[6-[(1-methylcyclopentyl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 146637386
8-methyl-6-[(3-methyl-2-pyridinyl)amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 162652587
N-(4-ethyl-2-pyridyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 16077371
1-methyl-2-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 38531461
2-(carbamoylamino)-3-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 45823092

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 87789937) is (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1ccc(NC2CCN(CC3CCCC3)C2)nc1)NO.
What is the InChIKey of (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is YNYUQOCWYRYACD-OVGXCEQFSA-N. The full InChI is InChI=1S/C18H26N4O2.2ClH/c23-18(21-24)8-6-14-5-7-17(19-11-14)20-16-9-10-22(13-16)12-15-3-1-2-4-15;;/h5-8,11,15-16,24H,1-4,9-10,12-13H2,(H,19,20)(H,21,23);2*1H/b8-6+;;.
What are the key properties of (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 403.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 87789937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).