2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C17H25N3O3 — CID 97389811

IUPAC2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCOCCN1CCc2cc(C(=O)O)c(NCC3CC3)nc2CC1
InChIInChI=1S/C17H25N3O3/c1-23-9-8-20-6-4-13-10-14(17(21)22)16(18-11-12-2-3-12)19-15(13)5-7-20/h10,12H,2-9,11H2,1H3,(H,18,19)(H,21,22)
InChIKeyOGRYRJDWDBAMAQ-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.65
Rot. Bonds7

About 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97389811) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97389811
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCOCCN1CCc2cc(C(=O)O)c(NCC3CC3)nc2CC1
InChIInChI=1S/C17H25N3O3/c1-23-9-8-20-6-4-13-10-14(17(21)22)16(18-11-12-2-3-12)19-15(13)5-7-20/h10,12H,2-9,11H2,1H3,(H,18,19)(H,21,22)
InChIKeyOGRYRJDWDBAMAQ-UHFFFAOYSA-N
XLogP1.65
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97389811) is 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is COCCN1CCc2cc(C(=O)O)c(NCC3CC3)nc2CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is OGRYRJDWDBAMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-23-9-8-20-6-4-13-10-14(17(21)22)16(18-11-12-2-3-12)19-15(13)5-7-20/h10,12H,2-9,11H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97389811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).