2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C21H20N4O2 — CID 158207286

IUPAC2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCO/N=C(/C)c1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1
InChIInChI=1S/C21H20N4O2/c1-13(25-27-2)14-4-3-5-15(10-14)19-11-16(6-8-22-19)20-12-17-18(24-20)7-9-23-21(17)26/h3-6,8,10-12,24H,7,9H2,1-2H3,(H,23,26)/b25-13-
InChIKeyMKJZQSJHLCDBDQ-MXAYSNPKSA-N
MW360.42 g/mol
LogP3.40
Rot. Bonds4

About 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 158207286) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID158207286
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCO/N=C(/C)c1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1
InChIInChI=1S/C21H20N4O2/c1-13(25-27-2)14-4-3-5-15(10-14)19-11-16(6-8-22-19)20-12-17-18(24-20)7-9-23-21(17)26/h3-6,8,10-12,24H,7,9H2,1-2H3,(H,23,26)/b25-13-
InChIKeyMKJZQSJHLCDBDQ-MXAYSNPKSA-N
XLogP3.40
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72652945
2-(2-pyridin-4-yl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 16719968
2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one
CID 91031351
4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]benzoic acid
CID 16720315
2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72652926
acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 91079824
2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 87959696
2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90691473
2-[2-(3,4-difluoro-5-phosphanylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 142917082
2-[2-[3-(4-methylpentyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
CID 159735347
2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
CID 160564268
2-[2-(3,5-difluoro-4-hydroxyphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 161492989

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 158207286) is 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CO/N=C(/C)c1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.
What is the InChIKey of 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is MKJZQSJHLCDBDQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13(25-27-2)14-4-3-5-15(10-14)19-11-16(6-8-22-19)20-12-17-18(24-20)7-9-23-21(17)26/h3-6,8,10-12,24H,7,9H2,1-2H3,(H,23,26)/b25-13-.
What are the key properties of 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 360.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 158207286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).