(1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate

C15H16N5O3- — CID 134093990

IUPAC(1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate
SMILESC/C([O-])=C1\C(=O)N(c2ccccn2)C2NC(C(N)=O)=CN(C)C12
InChIInChI=1S/C15H17N5O3/c1-8(21)11-12-14(18-9(13(16)22)7-19(12)2)20(15(11)23)10-5-3-4-6-17-10/h3-7,12,14,18,21H,1-2H3,(H2,16,22)/p-1/b11-8+
InChIKeyZEWMVSBWBHDYPZ-DHZHZOJOSA-M
MW314.33 g/mol
LogP-1.38
Rot. Bonds2

About (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate

(1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate (PubChem CID 134093990) has the molecular formula C15H16N5O3- and a molecular weight of 314.33 g/mol. Its IUPAC name is (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate.

Molecular Properties

Compound Name(1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate
PubChem CID134093990
Molecular FormulaC15H16N5O3-
Molecular Weight314.33 g/mol
Exact Mass314.13
IUPAC Name(1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate
SMILESC/C([O-])=C1\C(=O)N(c2ccccn2)C2NC(C(N)=O)=CN(C)C12
InChIInChI=1S/C15H17N5O3/c1-8(21)11-12-14(18-9(13(16)22)7-19(12)2)20(15(11)23)10-5-3-4-6-17-10/h3-7,12,14,18,21H,1-2H3,(H2,16,22)/p-1/b11-8+
InChIKeyZEWMVSBWBHDYPZ-DHZHZOJOSA-M
XLogP-1.38
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 463555
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CID 146637370
N11-Ethyl-4-hydroxy-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453337
N-[(1,1-Dimethyl-propylcarbamoyl)-methyl]-N-(4-fluoro-phenyl)-6-pyrrolidin-1-yl-nicotinamide
CID 3207265
1-{2-[2-(Pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10912691
N-Cyclohexyl-1-butyl-1,8-naphthyridin-2(1H)-on-3-carboxamide
CID 44157661
6-{[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)ethyl]amino}nicotinamide
CID 44560252
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyridin-2-ylamino)-1H-pyridine-3-carboxamide
CID 127031071
(1E)-1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methyl-2-pyridinyl)urea
CID 136106123
(1E)-1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-pyridin-2-ylurea
CID 136124383
(2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 73443116
N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide
CID 76902766

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate?
The IUPAC name of (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate (CID 134093990) is (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate.
What is the SMILES notation for (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate?
The canonical SMILES for (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate is C/C([O-])=C1\C(=O)N(c2ccccn2)C2NC(C(N)=O)=CN(C)C12.
What is the InChIKey of (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate?
The InChIKey is ZEWMVSBWBHDYPZ-DHZHZOJOSA-M. The full InChI is InChI=1S/C15H17N5O3/c1-8(21)11-12-14(18-9(13(16)22)7-19(12)2)20(15(11)23)10-5-3-4-6-17-10/h3-7,12,14,18,21H,1-2H3,(H2,16,22)/p-1/b11-8+.
What are the key properties of (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate?
(1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate has a molecular weight of 314.33 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-carbamoyl-1-methyl-6-oxo-5-pyridin-2-yl-4a,7a-dihydro-4H-pyrrolo[2,3-b]pyrazin-7-ylidene)ethanolate is sourced from PubChem (CID 134093990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).