(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

C20H25Cl3N4O3 — CID 87637487

IUPAC(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCOc1ccc(CN2CC[C@@H](Nc3ncc(/C=C/C(=O)NO)cc3Cl)C2)cc1.Cl.Cl
InChIInChI=1S/C20H23ClN4O3.2ClH/c1-28-17-5-2-14(3-6-17)12-25-9-8-16(13-25)23-20-18(21)10-15(11-22-20)4-7-19(26)24-27;;/h2-7,10-11,16,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26);2*1H/b7-4+;;/t16-;;/m1../s1
InChIKeyJDBIFJSVISSARE-HTJVVZPGSA-N
MW475.80 g/mol
LogP3.79
Rot. Bonds7

About (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 87637487) has the molecular formula C20H25Cl3N4O3 and a molecular weight of 475.80 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID87637487
Molecular FormulaC20H25Cl3N4O3
Molecular Weight475.80 g/mol
Exact Mass474.10
IUPAC Name(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCOc1ccc(CN2CC[C@@H](Nc3ncc(/C=C/C(=O)NO)cc3Cl)C2)cc1.Cl.Cl
InChIInChI=1S/C20H23ClN4O3.2ClH/c1-28-17-5-2-14(3-6-17)12-25-9-8-16(13-25)23-20-18(21)10-15(11-22-20)4-7-19(26)24-27;;/h2-7,10-11,16,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26);2*1H/b7-4+;;/t16-;;/m1../s1
InChIKeyJDBIFJSVISSARE-HTJVVZPGSA-N
XLogP3.79
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.80
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 87637487) is (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is COc1ccc(CN2CC[C@@H](Nc3ncc(/C=C/C(=O)NO)cc3Cl)C2)cc1.Cl.Cl.
What is the InChIKey of (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is JDBIFJSVISSARE-HTJVVZPGSA-N. The full InChI is InChI=1S/C20H23ClN4O3.2ClH/c1-28-17-5-2-14(3-6-17)12-25-9-8-16(13-25)23-20-18(21)10-15(11-22-20)4-7-19(26)24-27;;/h2-7,10-11,16,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26);2*1H/b7-4+;;/t16-;;/m1../s1.
What are the key properties of (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 475.80 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 87637487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).