5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one

C19H22N4O3 — CID 118251041

IUPAC5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one
SMILESC=CC(=O)N1CC[C@H](N(C)c2cc(-c3ccnc(OC)c3)c[nH]c2=O)C1
InChIInChI=1S/C19H22N4O3/c1-4-18(24)23-8-6-15(12-23)22(2)16-9-14(11-21-19(16)25)13-5-7-20-17(10-13)26-3/h4-5,7,9-11,15H,1,6,8,12H2,2-3H3,(H,21,25)/t15-/m0/s1
InChIKeyAGSVRRBRIUOTEZ-HNNXBMFYSA-N
MW354.41 g/mol
LogP1.67
Rot. Bonds5

About 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one

5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one (PubChem CID 118251041) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one
PubChem CID118251041
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one
SMILESC=CC(=O)N1CC[C@H](N(C)c2cc(-c3ccnc(OC)c3)c[nH]c2=O)C1
InChIInChI=1S/C19H22N4O3/c1-4-18(24)23-8-6-15(12-23)22(2)16-9-14(11-21-19(16)25)13-5-7-20-17(10-13)26-3/h4-5,7,9-11,15H,1,6,8,12H2,2-3H3,(H,21,25)/t15-/m0/s1
InChIKeyAGSVRRBRIUOTEZ-HNNXBMFYSA-N
XLogP1.67
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one (CID 118251041) is 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one is C=CC(=O)N1CC[C@H](N(C)c2cc(-c3ccnc(OC)c3)c[nH]c2=O)C1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one?
The InChIKey is AGSVRRBRIUOTEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-18(24)23-8-6-15(12-23)22(2)16-9-14(11-21-19(16)25)13-5-7-20-17(10-13)26-3/h4-5,7,9-11,15H,1,6,8,12H2,2-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one?
5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one has a molecular weight of 354.41 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 118251041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).