(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

C26H30N2O4 — CID 133132988

IUPAC(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
SMILESCOc1ccc(/C=C/CN2CC[C@@H]3[C@@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C26H30N2O4/c1-30-22-8-4-19(5-9-22)3-2-13-27-14-12-23-21(17-27)7-11-26(29)28(23)16-20-6-10-24-25(15-20)32-18-31-24/h2-6,8-10,15,21,23H,7,11-14,16-18H2,1H3/b3-2+/t21-,23+/m0/s1
InChIKeyAHEMNZNMKKQXDE-NFMPOOGWSA-N
MW434.54 g/mol
LogP3.95
Rot. Bonds6

About (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

(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 (PubChem CID 133132988) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133132988
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(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
SMILESCOc1ccc(/C=C/CN2CC[C@@H]3[C@@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C26H30N2O4/c1-30-22-8-4-19(5-9-22)3-2-13-27-14-12-23-21(17-27)7-11-26(29)28(23)16-20-6-10-24-25(15-20)32-18-31-24/h2-6,8-10,15,21,23H,7,11-14,16-18H2,1H3/b3-2+/t21-,23+/m0/s1
InChIKeyAHEMNZNMKKQXDE-NFMPOOGWSA-N
XLogP3.95
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxy-3-methylphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26398906
(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)-1-(2-cyclohexylethyl)-6-[3-(4-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940233
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133110715
(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26359462
(4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42362696
(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
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(4aS,8aR)-6-[(2,4-dimethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133130200
(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-(1,3-benzodioxol-5-ylmethyl)-6-(3-fluorobenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116570

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C/CN2CC[C@@H]3[C@@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of (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?
The InChIKey is AHEMNZNMKKQXDE-NFMPOOGWSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-30-22-8-4-19(5-9-22)3-2-13-27-14-12-23-21(17-27)7-11-26(29)28(23)16-20-6-10-24-25(15-20)32-18-31-24/h2-6,8-10,15,21,23H,7,11-14,16-18H2,1H3/b3-2+/t21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133132988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).