(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C18H24N2O5 — CID 56901790

IUPAC(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1OC
InChIInChI=1S/C18H24N2O5/c1-24-13-6-3-5-12(15(13)25-2)16(21)20-10-7-14-18(11-20,17(22)23)8-4-9-19-14/h3,5-6,14,19H,4,7-11H2,1-2H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyPYHOYMFNHSOOSO-KDOFPFPSSA-N
MW348.40 g/mol
LogP1.37
Rot. Bonds4

About (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56901790) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56901790
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1OC
InChIInChI=1S/C18H24N2O5/c1-24-13-6-3-5-12(15(13)25-2)16(21)20-10-7-14-18(11-20,17(22)23)8-4-9-19-14/h3,5-6,14,19H,4,7-11H2,1-2H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyPYHOYMFNHSOOSO-KDOFPFPSSA-N
XLogP1.37
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56901790) is (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is COc1cccc(C(=O)N2CC[C@H]3NCCC[C@]3(C(=O)O)C2)c1OC.
What is the InChIKey of (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is PYHOYMFNHSOOSO-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-24-13-6-3-5-12(15(13)25-2)16(21)20-10-7-14-18(11-20,17(22)23)8-4-9-19-14/h3,5-6,14,19H,4,7-11H2,1-2H3,(H,22,23)/t14-,18+/m1/s1.
What are the key properties of (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56901790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).