(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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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).