(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

C28H36N2O4 — CID 133126069

IUPAC(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
SMILESCOc1cc(CN2C(=O)CC[C@H]3CN(C/C(C)=C/c4ccccc4)CC[C@H]32)cc(OC)c1OC
InChIInChI=1S/C28H36N2O4/c1-20(14-21-8-6-5-7-9-21)17-29-13-12-24-23(19-29)10-11-27(31)30(24)18-22-15-25(32-2)28(34-4)26(16-22)33-3/h5-9,14-16,23-24H,10-13,17-19H2,1-4H3/b20-14+/t23-,24+/m0/s1
InChIKeyHYAZFLGFQYKDEE-MRROAGHWSA-N
MW464.61 g/mol
LogP4.63
Rot. Bonds8

About (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

(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 (PubChem CID 133126069) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133126069
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(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
SMILESCOc1cc(CN2C(=O)CC[C@H]3CN(C/C(C)=C/c4ccccc4)CC[C@H]32)cc(OC)c1OC
InChIInChI=1S/C28H36N2O4/c1-20(14-21-8-6-5-7-9-21)17-29-13-12-24-23(19-29)10-11-27(31)30(24)18-22-15-25(32-2)28(34-4)26(16-22)33-3/h5-9,14-16,23-24H,10-13,17-19H2,1-4H3/b20-14+/t23-,24+/m0/s1
InChIKeyHYAZFLGFQYKDEE-MRROAGHWSA-N
XLogP4.63
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CN2C(=O)CC[C@H]3CN(C/C(C)=C/c4ccccc4)CC[C@H]32)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is HYAZFLGFQYKDEE-MRROAGHWSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-20(14-21-8-6-5-7-9-21)17-29-13-12-24-23(19-29)10-11-27(31)30(24)18-22-15-25(32-2)28(34-4)26(16-22)33-3/h5-9,14-16,23-24H,10-13,17-19H2,1-4H3/b20-14+/t23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.61 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133126069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).