(4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid

C19H29N3O2 — CID 56886642

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESNCCN1CCC[C@]2(C(=O)O)CN(CCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C19H29N3O2/c20-10-14-22-11-4-9-19(18(23)24)15-21(13-8-17(19)22)12-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15,20H2,(H,23,24)/t17-,19+/m1/s1
InChIKeyYRVSYZSKXMAPBJ-MJGOQNOKSA-N
MW331.46 g/mol
LogP1.43
Rot. Bonds6

About (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56886642) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56886642
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESNCCN1CCC[C@]2(C(=O)O)CN(CCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C19H29N3O2/c20-10-14-22-11-4-9-19(18(23)24)15-21(13-8-17(19)22)12-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15,20H2,(H,23,24)/t17-,19+/m1/s1
InChIKeyYRVSYZSKXMAPBJ-MJGOQNOKSA-N
XLogP1.43
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-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)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (CID 56886642) is (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is NCCN1CCC[C@]2(C(=O)O)CN(CCc3ccccc3)CC[C@@H]12.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is YRVSYZSKXMAPBJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H29N3O2/c20-10-14-22-11-4-9-19(18(23)24)15-21(13-8-17(19)22)12-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15,20H2,(H,23,24)/t17-,19+/m1/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56886642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).