2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione

C27H36N2O3 — CID 143302318

IUPAC2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione
SMILESCOc1ccc(CC2C(CC3CCCCC3)=NC3=C2C(=O)N(C)C(=O)C3CC(C)C)cc1
InChIInChI=1S/C27H36N2O3/c1-17(2)14-22-25-24(27(31)29(3)26(22)30)21(15-19-10-12-20(32-4)13-11-19)23(28-25)16-18-8-6-5-7-9-18/h10-13,17-18,21-22H,5-9,14-16H2,1-4H3
InChIKeyDNUNZBPICLYESH-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.19
Rot. Bonds7

About 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione

2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione (PubChem CID 143302318) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione
PubChem CID143302318
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione
SMILESCOc1ccc(CC2C(CC3CCCCC3)=NC3=C2C(=O)N(C)C(=O)C3CC(C)C)cc1
InChIInChI=1S/C27H36N2O3/c1-17(2)14-22-25-24(27(31)29(3)26(22)30)21(15-19-10-12-20(32-4)13-11-19)23(28-25)16-18-8-6-5-7-9-18/h10-13,17-18,21-22H,5-9,14-16H2,1-4H3
InChIKeyDNUNZBPICLYESH-UHFFFAOYSA-N
XLogP5.19
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione?
The IUPAC name of 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione (CID 143302318) is 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione?
The canonical SMILES for 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione is COc1ccc(CC2C(CC3CCCCC3)=NC3=C2C(=O)N(C)C(=O)C3CC(C)C)cc1.
What is the InChIKey of 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione?
The InChIKey is DNUNZBPICLYESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-17(2)14-22-25-24(27(31)29(3)26(22)30)21(15-19-10-12-20(32-4)13-11-19)23(28-25)16-18-8-6-5-7-9-18/h10-13,17-18,21-22H,5-9,14-16H2,1-4H3.
What are the key properties of 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione?
2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione has a molecular weight of 436.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione is sourced from PubChem (CID 143302318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).