N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide

C21H26N4O2 — CID 167292974

IUPACN-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide
SMILESCCC1CC2C=C(CNC(=O)C(=O)Nc3c[nH]c4cccnc34)CC(C2)C1
InChIInChI=1S/C21H26N4O2/c1-2-13-6-14-8-15(7-13)10-16(9-14)11-24-20(26)21(27)25-18-12-23-17-4-3-5-22-19(17)18/h3-5,9,12-15,23H,2,6-8,10-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyACTXLMHJOJYGEB-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.39
Rot. Bonds4

About N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide

N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide (PubChem CID 167292974) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide.

Molecular Properties

Compound NameN-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide
PubChem CID167292974
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide
SMILESCCC1CC2C=C(CNC(=O)C(=O)Nc3c[nH]c4cccnc34)CC(C2)C1
InChIInChI=1S/C21H26N4O2/c1-2-13-6-14-8-15(7-13)10-16(9-14)11-24-20(26)21(27)25-18-12-23-17-4-3-5-22-19(17)18/h3-5,9,12-15,23H,2,6-8,10-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyACTXLMHJOJYGEB-UHFFFAOYSA-N
XLogP3.39
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide?
The IUPAC name of N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide (CID 167292974) is N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide.
What is the SMILES notation for N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide?
The canonical SMILES for N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide is CCC1CC2C=C(CNC(=O)C(=O)Nc3c[nH]c4cccnc34)CC(C2)C1.
What is the InChIKey of N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide?
The InChIKey is ACTXLMHJOJYGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-13-6-14-8-15(7-13)10-16(9-14)11-24-20(26)21(27)25-18-12-23-17-4-3-5-22-19(17)18/h3-5,9,12-15,23H,2,6-8,10-11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide?
N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide has a molecular weight of 366.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-ethyl-3-bicyclo[3.3.1]non-2-enyl)methyl]-N'-(1H-pyrrolo[3,2-b]pyridin-3-yl)oxamide is sourced from PubChem (CID 167292974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).