methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

C32H37N3O5 — CID 11692405

IUPACmethyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCC2CCCCC2)nc2c(c1-c1ccc(C(=O)NCc3ccco3)cc1)C(=O)NC2C(C)C
InChIInChI=1S/C32H37N3O5/c1-19(2)28-29-27(31(37)35-28)25(21-12-14-22(15-13-21)30(36)33-18-23-10-7-17-40-23)26(32(38)39-3)24(34-29)16-11-20-8-5-4-6-9-20/h7,10,12-15,17,19-20,28H,4-6,8-9,11,16,18H2,1-3H3,(H,33,36)(H,35,37)
InChIKeySQGGZPPJSNAGOJ-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.01
Rot. Bonds9

About methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 11692405) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID11692405
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Namemethyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCC2CCCCC2)nc2c(c1-c1ccc(C(=O)NCc3ccco3)cc1)C(=O)NC2C(C)C
InChIInChI=1S/C32H37N3O5/c1-19(2)28-29-27(31(37)35-28)25(21-12-14-22(15-13-21)30(36)33-18-23-10-7-17-40-23)26(32(38)39-3)24(34-29)16-11-20-8-5-4-6-9-20/h7,10,12-15,17,19-20,28H,4-6,8-9,11,16,18H2,1-3H3,(H,33,36)(H,35,37)
InChIKeySQGGZPPJSNAGOJ-UHFFFAOYSA-N
XLogP6.01
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 11692405) is methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1c(CCC2CCCCC2)nc2c(c1-c1ccc(C(=O)NCc3ccco3)cc1)C(=O)NC2C(C)C.
What is the InChIKey of methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is SQGGZPPJSNAGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-19(2)28-29-27(31(37)35-28)25(21-12-14-22(15-13-21)30(36)33-18-23-10-7-17-40-23)26(32(38)39-3)24(34-29)16-11-20-8-5-4-6-9-20/h7,10,12-15,17,19-20,28H,4-6,8-9,11,16,18H2,1-3H3,(H,33,36)(H,35,37).
What are the key properties of methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 543.66 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 11692405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).