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

C24H27N5O3 — CID 166177890

IUPACmethyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)nc3ncc(C4CN(C)C(=O)C5NCCC54)cc32)cc1
InChIInChI=1S/C24H27N5O3/c1-14-27-22-20(29(14)12-15-4-6-16(7-5-15)24(31)32-3)10-17(11-26-22)19-13-28(2)23(30)21-18(19)8-9-25-21/h4-7,10-11,18-19,21,25H,8-9,12-13H2,1-3H3
InChIKeyFHKITHYIDRCGLM-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.11
Rot. Bonds4

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

methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate (PubChem CID 166177890) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate
PubChem CID166177890
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Namemethyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)nc3ncc(C4CN(C)C(=O)C5NCCC54)cc32)cc1
InChIInChI=1S/C24H27N5O3/c1-14-27-22-20(29(14)12-15-4-6-16(7-5-15)24(31)32-3)10-17(11-26-22)19-13-28(2)23(30)21-18(19)8-9-25-21/h4-7,10-11,18-19,21,25H,8-9,12-13H2,1-3H3
InChIKeyFHKITHYIDRCGLM-UHFFFAOYSA-N
XLogP2.11
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate (CID 166177890) is methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(C)nc3ncc(C4CN(C)C(=O)C5NCCC54)cc32)cc1.
What is the InChIKey of methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is FHKITHYIDRCGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-14-27-22-20(29(14)12-15-4-6-16(7-5-15)24(31)32-3)10-17(11-26-22)19-13-28(2)23(30)21-18(19)8-9-25-21/h4-7,10-11,18-19,21,25H,8-9,12-13H2,1-3H3.
What are the key properties of methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 433.51 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-6-(6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 166177890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).