3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid

C20H28N2O5 — CID 120699333

IUPAC3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc3c([nH]c2=O)CCCCC3)(C(=O)O)C1(C)C
InChIInChI=1S/C20H28N2O5/c1-4-27-15-11-20(18(25)26,19(15,2)3)22-17(24)13-10-12-8-6-5-7-9-14(12)21-16(13)23/h10,15H,4-9,11H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyJPYWZGASXIPUHO-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.03
Rot. Bonds5

About 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120699333) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120699333
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc3c([nH]c2=O)CCCCC3)(C(=O)O)C1(C)C
InChIInChI=1S/C20H28N2O5/c1-4-27-15-11-20(18(25)26,19(15,2)3)22-17(24)13-10-12-8-6-5-7-9-14(12)21-16(13)23/h10,15H,4-9,11H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyJPYWZGASXIPUHO-UHFFFAOYSA-N
XLogP2.03
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 120699333) is 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc3c([nH]c2=O)CCCCC3)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is JPYWZGASXIPUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-4-27-15-11-20(18(25)26,19(15,2)3)22-17(24)13-10-12-8-6-5-7-9-14(12)21-16(13)23/h10,15H,4-9,11H2,1-3H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).