1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C25H25ClN4O2 — CID 170021201

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESCc1ccc(Cn2ccc(-c3cn(C)c4ncc(N5CCOCC5)cc34)cc2=O)cc1Cl
InChIInChI=1S/C25H25ClN4O2/c1-17-3-4-18(11-23(17)26)15-30-6-5-19(12-24(30)31)22-16-28(2)25-21(22)13-20(14-27-25)29-7-9-32-10-8-29/h3-6,11-14,16H,7-10,15H2,1-2H3
InChIKeySXCBSQGAOZEPJI-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.25
Rot. Bonds4

About 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 170021201) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
PubChem CID170021201
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESCc1ccc(Cn2ccc(-c3cn(C)c4ncc(N5CCOCC5)cc34)cc2=O)cc1Cl
InChIInChI=1S/C25H25ClN4O2/c1-17-3-4-18(11-23(17)26)15-30-6-5-19(12-24(30)31)22-16-28(2)25-21(22)13-20(14-27-25)29-7-9-32-10-8-29/h3-6,11-14,16H,7-10,15H2,1-2H3
InChIKeySXCBSQGAOZEPJI-UHFFFAOYSA-N
XLogP4.25
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 170021201) is 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is Cc1ccc(Cn2ccc(-c3cn(C)c4ncc(N5CCOCC5)cc34)cc2=O)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The InChIKey is SXCBSQGAOZEPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-17-3-4-18(11-23(17)26)15-30-6-5-19(12-24(30)31)22-16-28(2)25-21(22)13-20(14-27-25)29-7-9-32-10-8-29/h3-6,11-14,16H,7-10,15H2,1-2H3.
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 448.95 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 170021201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).