propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate

C34H41N3O5 — CID 136641465

IUPACpropyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCCOC(=O)c1c(CCC2CCCCC2)nc2c(C(C)C)[nH]c(O)c2c1-c1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C34H41N3O5/c1-4-18-42-34(40)28-26(17-12-22-9-6-5-7-10-22)36-31-29(33(39)37-30(31)21(2)3)27(28)23-13-15-24(16-14-23)32(38)35-20-25-11-8-19-41-25/h8,11,13-16,19,21-22,37,39H,4-7,9-10,12,17-18,20H2,1-3H3,(H,35,38)
InChIKeySLKCBAXTIYEYPC-UHFFFAOYSA-N
MW571.72 g/mol
LogP7.66
Rot. Bonds11

About propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate

propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 136641465) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID136641465
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Namepropyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCCOC(=O)c1c(CCC2CCCCC2)nc2c(C(C)C)[nH]c(O)c2c1-c1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C34H41N3O5/c1-4-18-42-34(40)28-26(17-12-22-9-6-5-7-10-22)36-31-29(33(39)37-30(31)21(2)3)27(28)23-13-15-24(16-14-23)32(38)35-20-25-11-8-19-41-25/h8,11,13-16,19,21-22,37,39H,4-7,9-10,12,17-18,20H2,1-3H3,(H,35,38)
InChIKeySLKCBAXTIYEYPC-UHFFFAOYSA-N
XLogP7.66
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate (CID 136641465) is propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate is CCCOC(=O)c1c(CCC2CCCCC2)nc2c(C(C)C)[nH]c(O)c2c1-c1ccc(C(=O)NCc2ccco2)cc1.
What is the InChIKey of propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is SLKCBAXTIYEYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-4-18-42-34(40)28-26(17-12-22-9-6-5-7-10-22)36-31-29(33(39)37-30(31)21(2)3)27(28)23-13-15-24(16-14-23)32(38)35-20-25-11-8-19-41-25/h8,11,13-16,19,21-22,37,39H,4-7,9-10,12,17-18,20H2,1-3H3,(H,35,38).
What are the key properties of propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate?
propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 136641465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).