(E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride

C22H36Cl2N4O2 — CID 87637327

IUPAC(E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
SMILESCC1(C)CC(N2CC[C@@H](Nc3ccc(/C=C/C(=O)NO)cn3)C2)CC(C)(C)C1.Cl.Cl
InChIInChI=1S/C22H34N4O2.2ClH/c1-21(2)11-18(12-22(3,4)15-21)26-10-9-17(14-26)24-19-7-5-16(13-23-19)6-8-20(27)25-28;;/h5-8,13,17-18,28H,9-12,14-15H2,1-4H3,(H,23,24)(H,25,27);2*1H/b8-6+;;/t17-;;/m1../s1
InChIKeyWPTUSSGHRVEZHI-CZSURGOCSA-N
MW459.46 g/mol
LogP4.53
Rot. Bonds5

About (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride

(E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride (PubChem CID 87637327) has the molecular formula C22H36Cl2N4O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
PubChem CID87637327
Molecular FormulaC22H36Cl2N4O2
Molecular Weight459.46 g/mol
Exact Mass458.22
IUPAC Name(E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
SMILESCC1(C)CC(N2CC[C@@H](Nc3ccc(/C=C/C(=O)NO)cn3)C2)CC(C)(C)C1.Cl.Cl
InChIInChI=1S/C22H34N4O2.2ClH/c1-21(2)11-18(12-22(3,4)15-21)26-10-9-17(14-26)24-19-7-5-16(13-23-19)6-8-20(27)25-28;;/h5-8,13,17-18,28H,9-12,14-15H2,1-4H3,(H,23,24)(H,25,27);2*1H/b8-6+;;/t17-;;/m1../s1
InChIKeyWPTUSSGHRVEZHI-CZSURGOCSA-N
XLogP4.53
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.53
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)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride (CID 87637327) is (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride is CC1(C)CC(N2CC[C@@H](Nc3ccc(/C=C/C(=O)NO)cn3)C2)CC(C)(C)C1.Cl.Cl.
What is the InChIKey of (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The InChIKey is WPTUSSGHRVEZHI-CZSURGOCSA-N. The full InChI is InChI=1S/C22H34N4O2.2ClH/c1-21(2)11-18(12-22(3,4)15-21)26-10-9-17(14-26)24-19-7-5-16(13-23-19)6-8-20(27)25-28;;/h5-8,13,17-18,28H,9-12,14-15H2,1-4H3,(H,23,24)(H,25,27);2*1H/b8-6+;;/t17-;;/m1../s1.
What are the key properties of (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
(E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride has a molecular weight of 459.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[6-[[(3R)-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 87637327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).