[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate

C23H28N4O3 — CID 87636200

IUPAC[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
SMILESCC(=O)ONC(=O)/C=C/c1ccc(N[C@@H]2CCN(Cc3cccc(C)c3C)C2)nc1
InChIInChI=1S/C23H28N4O3/c1-16-5-4-6-20(17(16)2)14-27-12-11-21(15-27)25-22-9-7-19(13-24-22)8-10-23(29)26-30-18(3)28/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,24,25)(H,26,29)/b10-8+/t21-/m1/s1
InChIKeyYDIWKDYZOXJCLE-ZQAUEJBPSA-N
MW408.50 g/mol
LogP2.99
Rot. Bonds6

About [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate

[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate (PubChem CID 87636200) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate.

Molecular Properties

Compound Name[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
PubChem CID87636200
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
SMILESCC(=O)ONC(=O)/C=C/c1ccc(N[C@@H]2CCN(Cc3cccc(C)c3C)C2)nc1
InChIInChI=1S/C23H28N4O3/c1-16-5-4-6-20(17(16)2)14-27-12-11-21(15-27)25-22-9-7-19(13-24-22)8-10-23(29)26-30-18(3)28/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,24,25)(H,26,29)/b10-8+/t21-/m1/s1
InChIKeyYDIWKDYZOXJCLE-ZQAUEJBPSA-N
XLogP2.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2E)-3-[3-(6-{[3-(dimethylamino)propyl]amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811587
(2E)-3-(3-{6-[(3-aminopropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811592
(2E)-3-(3-{6-[(2-acetamidoethyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811792
(E)-3-[3-[6-(4-methyl-1,4-diazepan-4-ium-1-yl)pyrazin-2-yl]phenyl]prop-2-enoate
CID 72199551
(E)-N-(5-(3-oxo-3-(3-phenylpyrrolidin-1-yl)prop-1-en-1-yl)pyridin-2-yl)acetamide
CID 122243059
4-[3-[2-(Aminomethyl)phenyl]phenyl]-1-hydroxy-1,8-naphthyridin-2-one
CID 52949455
(E)-3-[3-[6-[(4-azaniumylcyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoate
CID 72199550
(2S,4R)-N-[(2-amino-3-pyridinyl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551363
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-methyl-3-phenylbenzamide
CID 166629333
N~1~-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-L-alaninamide
CID 56759179
N-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-1,3-dihydro-2H-isoindole-2-carboxamide
CID 68751844
N-[2-(diethylamino)ethyl]-2-oxo-1-(2-phenylethyl)-1,8-naphthyridine-3-carboxamide
CID 155563532

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate?
The IUPAC name of [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate (CID 87636200) is [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate.
What is the SMILES notation for [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate?
The canonical SMILES for [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate is CC(=O)ONC(=O)/C=C/c1ccc(N[C@@H]2CCN(Cc3cccc(C)c3C)C2)nc1.
What is the InChIKey of [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate?
The InChIKey is YDIWKDYZOXJCLE-ZQAUEJBPSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16-5-4-6-20(17(16)2)14-27-12-11-21(15-27)25-22-9-7-19(13-24-22)8-10-23(29)26-30-18(3)28/h4-10,13,21H,11-12,14-15H2,1-3H3,(H,24,25)(H,26,29)/b10-8+/t21-/m1/s1.
What are the key properties of [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate?
[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate has a molecular weight of 408.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate is sourced from PubChem (CID 87636200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).