(4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C19H26N2O3 — CID 56902690

IUPAC(4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCOc1ccc(/C=C/CN2CC[C@H]3NCCC[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C19H26N2O3/c1-24-16-7-5-15(6-8-16)4-2-12-21-13-9-17-19(14-21,18(22)23)10-3-11-20-17/h2,4-8,17,20H,3,9-14H2,1H3,(H,22,23)/b4-2+/t17-,19+/m1/s1
InChIKeyRCGCEIZFPDHKJH-CSGFNCJESA-N
MW330.43 g/mol
LogP2.24
Rot. Bonds5

About (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56902690) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56902690
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCOc1ccc(/C=C/CN2CC[C@H]3NCCC[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C19H26N2O3/c1-24-16-7-5-15(6-8-16)4-2-12-21-13-9-17-19(14-21,18(22)23)10-3-11-20-17/h2,4-8,17,20H,3,9-14H2,1H3,(H,22,23)/b4-2+/t17-,19+/m1/s1
InChIKeyRCGCEIZFPDHKJH-CSGFNCJESA-N
XLogP2.24
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol
CID 97129799
1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70771000
2-[3-(4-methoxyphenyl)prop-2-enyl]-9-oxa-2-azaspiro[5.5]undecane
CID 171134843
(3S,4S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methylpiperidine-3,4-diol
CID 72897547
(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56902030
[(4aR,8aR)-4a-hydroxy-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72878062
[(4aR,8aR)-4a-hydroxy-7-[3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 91940762
1'-[(E)-3-(4-methoxyphenyl)prop-2-enyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 56903074
2-[3-[1-[3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 171135155
(3aR,8aS)-5-[(4-methoxyphenyl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124797189
3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
CID 122046172
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56902690) is (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is COc1ccc(/C=C/CN2CC[C@H]3NCCC[C@]3(C(=O)O)C2)cc1.
What is the InChIKey of (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is RCGCEIZFPDHKJH-CSGFNCJESA-N. The full InChI is InChI=1S/C19H26N2O3/c1-24-16-7-5-15(6-8-16)4-2-12-21-13-9-17-19(14-21,18(22)23)10-3-11-20-17/h2,4-8,17,20H,3,9-14H2,1H3,(H,22,23)/b4-2+/t17-,19+/m1/s1.
What are the key properties of (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56902690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).