ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate

C27H31N3O4 — CID 23631275

IUPACethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3ccccn3)cn2)C1
InChIInChI=1S/C27H31N3O4/c1-3-33-27(32)30-13-11-21-19(16-30)14-23-25(17(2)34-26(23)31)22(21)10-9-20-8-7-18(15-29-20)24-6-4-5-12-28-24/h4-10,12,15,17,19,21-23,25H,3,11,13-14,16H2,1-2H3/b10-9+/t17-,19-,21-,22+,23-,25+/m1/s1
InChIKeyPWLHMMSJOIYUHW-XHLUTMRQSA-N
MW461.56 g/mol
LogP4.45
Rot. Bonds4

About ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate

ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate (PubChem CID 23631275) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate
PubChem CID23631275
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nameethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3ccccn3)cn2)C1
InChIInChI=1S/C27H31N3O4/c1-3-33-27(32)30-13-11-21-19(16-30)14-23-25(17(2)34-26(23)31)22(21)10-9-20-8-7-18(15-29-20)24-6-4-5-12-28-24/h4-10,12,15,17,19,21-23,25H,3,11,13-14,16H2,1-2H3/b10-9+/t17-,19-,21-,22+,23-,25+/m1/s1
InChIKeyPWLHMMSJOIYUHW-XHLUTMRQSA-N
XLogP4.45
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The IUPAC name of ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate (CID 23631275) is ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate is CCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3ccccn3)cn2)C1.
What is the InChIKey of ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The InChIKey is PWLHMMSJOIYUHW-XHLUTMRQSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-33-27(32)30-13-11-21-19(16-30)14-23-25(17(2)34-26(23)31)22(21)10-9-20-8-7-18(15-29-20)24-6-4-5-12-28-24/h4-10,12,15,17,19,21-23,25H,3,11,13-14,16H2,1-2H3/b10-9+/t17-,19-,21-,22+,23-,25+/m1/s1.
What are the key properties of ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate?
ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 23631275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).