[[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate

C23H24N4O4 — CID 87636640

IUPAC[[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
SMILESCC(=O)ONC(=O)/C=C/c1ccc(N[C@@H]2CCN(Cc3cc4ccccc4o3)C2)nc1
InChIInChI=1S/C23H24N4O4/c1-16(28)31-26-23(29)9-7-17-6-8-22(24-13-17)25-19-10-11-27(14-19)15-20-12-18-4-2-3-5-21(18)30-20/h2-9,12-13,19H,10-11,14-15H2,1H3,(H,24,25)(H,26,29)/b9-7+/t19-/m1/s1
InChIKeyYYDFCGGTPQONJC-QRBZPYHOSA-N
MW420.47 g/mol
LogP3.12
Rot. Bonds6

About [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate

[[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate (PubChem CID 87636640) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate.

Molecular Properties

Compound Name[[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
PubChem CID87636640
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name[[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
SMILESCC(=O)ONC(=O)/C=C/c1ccc(N[C@@H]2CCN(Cc3cc4ccccc4o3)C2)nc1
InChIInChI=1S/C23H24N4O4/c1-16(28)31-26-23(29)9-7-17-6-8-22(24-13-17)25-19-10-11-27(14-19)15-20-12-18-4-2-3-5-21(18)30-20/h2-9,12-13,19H,10-11,14-15H2,1H3,(H,24,25)(H,26,29)/b9-7+/t19-/m1/s1
InChIKeyYYDFCGGTPQONJC-QRBZPYHOSA-N
XLogP3.12
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636638
[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
CID 87636200
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
N-hydroxy-3-[6-[[(3R)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173125151
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636215
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772
(E)-3-[6-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87790355
(E)-3-[6-[[(3R)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87638549
(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637103

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate?
The IUPAC name of [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate (CID 87636640) is [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate.
What is the SMILES notation for [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate?
The canonical SMILES for [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate is CC(=O)ONC(=O)/C=C/c1ccc(N[C@@H]2CCN(Cc3cc4ccccc4o3)C2)nc1.
What is the InChIKey of [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate?
The InChIKey is YYDFCGGTPQONJC-QRBZPYHOSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-16(28)31-26-23(29)9-7-17-6-8-22(24-13-17)25-19-10-11-27(14-19)15-20-12-18-4-2-3-5-21(18)30-20/h2-9,12-13,19H,10-11,14-15H2,1H3,(H,24,25)(H,26,29)/b9-7+/t19-/m1/s1.
What are the key properties of [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate?
[[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate has a molecular weight of 420.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate is sourced from PubChem (CID 87636640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).