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

C18H25F2N3O2 — CID 70768266

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESNCCN1CCC[C@]2(C(=O)O)CN(Cc3cccc(F)c3F)CC[C@@H]12
InChIInChI=1S/C18H25F2N3O2/c19-14-4-1-3-13(16(14)20)11-22-9-5-15-18(12-22,17(24)25)6-2-8-23(15)10-7-21/h1,3-4,15H,2,5-12,21H2,(H,24,25)/t15-,18+/m1/s1
InChIKeyDDMSEDLDNBHCRD-QAPCUYQASA-N
MW353.41 g/mol
LogP1.66
Rot. Bonds5

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

(4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 70768266) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
PubChem CID70768266
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESNCCN1CCC[C@]2(C(=O)O)CN(Cc3cccc(F)c3F)CC[C@@H]12
InChIInChI=1S/C18H25F2N3O2/c19-14-4-1-3-13(16(14)20)11-22-9-5-15-18(12-22,17(24)25)6-2-8-23(15)10-7-21/h1,3-4,15H,2,5-12,21H2,(H,24,25)/t15-,18+/m1/s1
InChIKeyDDMSEDLDNBHCRD-QAPCUYQASA-N
XLogP1.66
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(4aS*,8aR*)-6-[3-(2,4-difluorophenyl)propanoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56899768
(4aS*,8aR*)-6-(2-chloro-6-fluoro-3-methylbenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56905795
(3S)-1-(1-benzylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 92825917
1-(1-Benzylpiperidin-4-yl)piperidine-3-carboxylicacid
CID 4073997
(4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate
CID 11811503
(4aS*,8aR*)-6-(2,3-difluorobenzoyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56884405
(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 56884461
(4aS*,8aR*)-6-[2-fluoro-4-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56887128
(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 56891641
(4aS*,8aR*)-1-(carboxymethyl)-6-(3-fluorobenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56898445
(4aS*,8aR*)-6-[4-(trifluoromethyl)benzoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56901863
(4aS*,8aR*)-1-(carboxymethyl)-6-(4-fluorobenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56902382

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (CID 70768266) is (4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-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-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is NCCN1CCC[C@]2(C(=O)O)CN(Cc3cccc(F)c3F)CC[C@@H]12.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is DDMSEDLDNBHCRD-QAPCUYQASA-N. The full InChI is InChI=1S/C18H25F2N3O2/c19-14-4-1-3-13(16(14)20)11-22-9-5-15-18(12-22,17(24)25)6-2-8-23(15)10-7-21/h1,3-4,15H,2,5-12,21H2,(H,24,25)/t15-,18+/m1/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-1-(2-aminoethyl)-6-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 353.41 g/mol, XLogP of 1.66, 5 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-[(2,3-difluorophenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 70768266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).