6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C23H27N5OS — CID 166177884

IUPAC6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(Cn2c(C)nc3ncc(C4CN(C)C(=O)C5NCCC54)cc32)cc1
InChIInChI=1S/C23H27N5OS/c1-14-26-22-20(28(14)12-15-4-6-17(30-3)7-5-15)10-16(11-25-22)19-13-27(2)23(29)21-18(19)8-9-24-21/h4-7,10-11,18-19,21,24H,8-9,12-13H2,1-3H3
InChIKeyKMDHIFKDZCPBDP-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.04
Rot. Bonds4

About 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 166177884) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID166177884
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(Cn2c(C)nc3ncc(C4CN(C)C(=O)C5NCCC54)cc32)cc1
InChIInChI=1S/C23H27N5OS/c1-14-26-22-20(28(14)12-15-4-6-17(30-3)7-5-15)10-16(11-25-22)19-13-27(2)23(29)21-18(19)8-9-24-21/h4-7,10-11,18-19,21,24H,8-9,12-13H2,1-3H3
InChIKeyKMDHIFKDZCPBDP-UHFFFAOYSA-N
XLogP3.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 166177884) is 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is CSc1ccc(Cn2c(C)nc3ncc(C4CN(C)C(=O)C5NCCC54)cc32)cc1.
What is the InChIKey of 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is KMDHIFKDZCPBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-14-26-22-20(28(14)12-15-4-6-17(30-3)7-5-15)10-16(11-25-22)19-13-27(2)23(29)21-18(19)8-9-24-21/h4-7,10-11,18-19,21,24H,8-9,12-13H2,1-3H3.
What are the key properties of 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 421.57 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-methyl-1-[(4-methylsulfanylphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 166177884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).