2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide

C21H27N3O3 — CID 137247059

IUPAC2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide
SMILESCOc1nc2cn(C3CCCC3)c(O)c2cc1CNC(=O)CC1C=CCC1
InChIInChI=1S/C21H27N3O3/c1-27-20-15(12-22-19(25)10-14-6-2-3-7-14)11-17-18(23-20)13-24(21(17)26)16-8-4-5-9-16/h2,6,11,13-14,16,26H,3-5,7-10,12H2,1H3,(H,22,25)
InChIKeyUBCHWTDSWKXXAK-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.84
Rot. Bonds6

About 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide

2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide (PubChem CID 137247059) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide
PubChem CID137247059
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide
SMILESCOc1nc2cn(C3CCCC3)c(O)c2cc1CNC(=O)CC1C=CCC1
InChIInChI=1S/C21H27N3O3/c1-27-20-15(12-22-19(25)10-14-6-2-3-7-14)11-17-18(23-20)13-24(21(17)26)16-8-4-5-9-16/h2,6,11,13-14,16,26H,3-5,7-10,12H2,1H3,(H,22,25)
InChIKeyUBCHWTDSWKXXAK-UHFFFAOYSA-N
XLogP3.84
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide?
The IUPAC name of 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide (CID 137247059) is 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide?
The canonical SMILES for 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide is COc1nc2cn(C3CCCC3)c(O)c2cc1CNC(=O)CC1C=CCC1.
What is the InChIKey of 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide?
The InChIKey is UBCHWTDSWKXXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-20-15(12-22-19(25)10-14-6-2-3-7-14)11-17-18(23-20)13-24(21(17)26)16-8-4-5-9-16/h2,6,11,13-14,16,26H,3-5,7-10,12H2,1H3,(H,22,25).
What are the key properties of 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide?
2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide has a molecular weight of 369.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-yl-N-[(6-cyclopentyl-5-hydroxy-2-methoxypyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide is sourced from PubChem (CID 137247059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).