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

C24H30N2O3 — CID 42375914

IUPAC(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1cccc(CCN2C(=O)CC[C@@H]3CN(C/C=C/c4ccco4)CC[C@@H]32)c1
InChIInChI=1S/C24H30N2O3/c1-28-22-6-2-5-19(17-22)11-15-26-23-12-14-25(18-20(23)9-10-24(26)27)13-3-7-21-8-4-16-29-21/h2-8,16-17,20,23H,9-15,18H2,1H3/b7-3+/t20-,23+/m1/s1
InChIKeyMUTYOCNFEUAOSG-MXJNXPACSA-N
MW394.51 g/mol
LogP3.86
Rot. Bonds7

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

(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42375914) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42375914
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Name(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1cccc(CCN2C(=O)CC[C@@H]3CN(C/C=C/c4ccco4)CC[C@@H]32)c1
InChIInChI=1S/C24H30N2O3/c1-28-22-6-2-5-19(17-22)11-15-26-23-12-14-25(18-20(23)9-10-24(26)27)13-3-7-21-8-4-16-29-21/h2-8,16-17,20,23H,9-15,18H2,1H3/b7-3+/t20-,23+/m1/s1
InChIKeyMUTYOCNFEUAOSG-MXJNXPACSA-N
XLogP3.86
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,8aS)-6-[3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940381
(4aS,8aR)-1-(2-aminoethyl)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56906825
(4aR,8aS)-6-[3-(furan-2-yl)prop-2-enyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940332
(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755150
(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133122800
(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
(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
(4aS,8aR)-6-(furan-2-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908268
(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732395
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42471535
(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
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42375914) is (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1cccc(CCN2C(=O)CC[C@@H]3CN(C/C=C/c4ccco4)CC[C@@H]32)c1.
What is the InChIKey of (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MUTYOCNFEUAOSG-MXJNXPACSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-28-22-6-2-5-19(17-22)11-15-26-23-12-14-25(18-20(23)9-10-24(26)27)13-3-7-21-8-4-16-29-21/h2-8,16-17,20,23H,9-15,18H2,1H3/b7-3+/t20-,23+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 394.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42375914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).