(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C26H32N2O2 — CID 133135013

IUPAC(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@H]3CN(C/C(C)=C/c4ccccc4)CC[C@H]32)cc1
InChIInChI=1S/C26H32N2O2/c1-20(16-21-6-4-3-5-7-21)17-27-15-14-25-23(19-27)10-13-26(29)28(25)18-22-8-11-24(30-2)12-9-22/h3-9,11-12,16,23,25H,10,13-15,17-19H2,1-2H3/b20-16+/t23-,25+/m0/s1
InChIKeyWIKFEKCZVBGJNY-BYFMOXHQSA-N
MW404.55 g/mol
LogP4.61
Rot. Bonds6

About (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133135013) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133135013
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(CN2C(=O)CC[C@H]3CN(C/C(C)=C/c4ccccc4)CC[C@H]32)cc1
InChIInChI=1S/C26H32N2O2/c1-20(16-21-6-4-3-5-7-21)17-27-15-14-25-23(19-27)10-13-26(29)28(25)18-22-8-11-24(30-2)12-9-22/h3-9,11-12,16,23,25H,10,13-15,17-19H2,1-2H3/b20-16+/t23-,25+/m0/s1
InChIKeyWIKFEKCZVBGJNY-BYFMOXHQSA-N
XLogP4.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-6-[(E)-2-methyl-3-phenylprop-2-enyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133126069
(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[3-(2-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940032
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56853471
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(4aR,8aS)-6-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42373032
(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42462827
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26347718
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133132988
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(4aR,8aS)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42398950
4-methoxy-N-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 45226658
(4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-[(4-phenylphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56858140

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133135013) is (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1ccc(CN2C(=O)CC[C@H]3CN(C/C(C)=C/c4ccccc4)CC[C@H]32)cc1.
What is the InChIKey of (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WIKFEKCZVBGJNY-BYFMOXHQSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-20(16-21-6-4-3-5-7-21)17-27-15-14-25-23(19-27)10-13-26(29)28(25)18-22-8-11-24(30-2)12-9-22/h3-9,11-12,16,23,25H,10,13-15,17-19H2,1-2H3/b20-16+/t23-,25+/m0/s1.
What are the key properties of (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 404.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenylprop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 133135013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).