4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde

C21H19N5O2 — CID 72652901

IUPAC4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde
SMILESCN(N=Cc1ccc(C=O)cc1)c1cc(-c2cc3c([nH]2)CCNC3=O)ccn1
InChIInChI=1S/C21H19N5O2/c1-26(24-12-14-2-4-15(13-27)5-3-14)20-10-16(6-8-22-20)19-11-17-18(25-19)7-9-23-21(17)28/h2-6,8,10-13,25H,7,9H2,1H3,(H,23,28)
InChIKeyVPFCLBKZBIQNFU-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.65
Rot. Bonds5

About 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde

4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde (PubChem CID 72652901) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde
PubChem CID72652901
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde
SMILESCN(N=Cc1ccc(C=O)cc1)c1cc(-c2cc3c([nH]2)CCNC3=O)ccn1
InChIInChI=1S/C21H19N5O2/c1-26(24-12-14-2-4-15(13-27)5-3-14)20-10-16(6-8-22-20)19-11-17-18(25-19)7-9-23-21(17)28/h2-6,8,10-13,25H,7,9H2,1H3,(H,23,28)
InChIKeyVPFCLBKZBIQNFU-UHFFFAOYSA-N
XLogP2.65
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde?
The IUPAC name of 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde (CID 72652901) is 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde.
What is the SMILES notation for 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde?
The canonical SMILES for 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde is CN(N=Cc1ccc(C=O)cc1)c1cc(-c2cc3c([nH]2)CCNC3=O)ccn1.
What is the InChIKey of 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde?
The InChIKey is VPFCLBKZBIQNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-26(24-12-14-2-4-15(13-27)5-3-14)20-10-16(6-8-22-20)19-11-17-18(25-19)7-9-23-21(17)28/h2-6,8,10-13,25H,7,9H2,1H3,(H,23,28).
What are the key properties of 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde?
4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde has a molecular weight of 373.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]hydrazinylidene]methyl]benzaldehyde is sourced from PubChem (CID 72652901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).