(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

C25H32N2O5 — CID 91940332

IUPAC(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
SMILESCOc1cc(CN2C(=O)CC[C@@H]3CN(CC=Cc4ccco4)CC[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C25H32N2O5/c1-29-22-14-18(15-23(30-2)25(22)31-3)16-27-21-10-12-26(17-19(21)8-9-24(27)28)11-4-6-20-7-5-13-32-20/h4-7,13-15,19,21H,8-12,16-17H2,1-3H3/t19-,21+/m1/s1
InChIKeyPTEOULBJSBSHCX-CTNGQTDRSA-N
MW440.54 g/mol
LogP3.83
Rot. Bonds8

About (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

(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 (PubChem CID 91940332) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91940332
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(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
SMILESCOc1cc(CN2C(=O)CC[C@@H]3CN(CC=Cc4ccco4)CC[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C25H32N2O5/c1-29-22-14-18(15-23(30-2)25(22)31-3)16-27-21-10-12-26(17-19(21)8-9-24(27)28)11-4-6-20-7-5-13-32-20/h4-7,13-15,19,21H,8-12,16-17H2,1-3H3/t19-,21+/m1/s1
InChIKeyPTEOULBJSBSHCX-CTNGQTDRSA-N
XLogP3.83
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CN2C(=O)CC[C@@H]3CN(CC=Cc4ccco4)CC[C@@H]32)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is PTEOULBJSBSHCX-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-29-22-14-18(15-23(30-2)25(22)31-3)16-27-21-10-12-26(17-19(21)8-9-24(27)28)11-4-6-20-7-5-13-32-20/h4-7,13-15,19,21H,8-12,16-17H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.54 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91940332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).