2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen

C26H27N5O3 — CID 171828282

IUPAC2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen
SMILESCn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C4COC4)cc23)cc1=O.[H][H]
InChIInChI=1S/C26H25N5O3.H2/c1-30-12-21(16-6-4-3-5-7-16)19(9-24(30)32)22-13-31(2)26(33)25-20(22)8-23(29-25)17(10-27)11-28-18-14-34-15-18;/h3-13,18,29H,14-15,27H2,1-2H3;1H/b17-10+,28-11+;
InChIKeyCTFJVKOOQZKQNE-HSXDJKLYSA-N
MW457.53 g/mol
LogP2.91
Rot. Bonds5

About 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen

2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen (PubChem CID 171828282) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen.

Molecular Properties

Compound Name2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen
PubChem CID171828282
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen
SMILESCn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C4COC4)cc23)cc1=O.[H][H]
InChIInChI=1S/C26H25N5O3.H2/c1-30-12-21(16-6-4-3-5-7-16)19(9-24(30)32)22-13-31(2)26(33)25-20(22)8-23(29-25)17(10-27)11-28-18-14-34-15-18;/h3-13,18,29H,14-15,27H2,1-2H3;1H/b17-10+,28-11+;
InChIKeyCTFJVKOOQZKQNE-HSXDJKLYSA-N
XLogP2.91
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen?
The IUPAC name of 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen (CID 171828282) is 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen.
What is the SMILES notation for 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen?
The canonical SMILES for 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen is Cn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(C(=C/N)/C=N/C4COC4)cc23)cc1=O.[H][H].
What is the InChIKey of 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen?
The InChIKey is CTFJVKOOQZKQNE-HSXDJKLYSA-N. The full InChI is InChI=1S/C26H25N5O3.H2/c1-30-12-21(16-6-4-3-5-7-16)19(9-24(30)32)22-13-31(2)26(33)25-20(22)8-23(29-25)17(10-27)11-28-18-14-34-15-18;/h3-13,18,29H,14-15,27H2,1-2H3;1H/b17-10+,28-11+;.
What are the key properties of 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen?
2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen has a molecular weight of 457.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-6-methyl-4-(1-methyl-2-oxo-5-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen is sourced from PubChem (CID 171828282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).