ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

C29H34N2O4 — CID 145386419

IUPACethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C29H34N2O4/c1-3-34-29(33)31-22-12-14-23-21(16-22)17-25-27(18(2)35-28(25)32)24(23)13-9-19-7-10-20(11-8-19)26-6-4-5-15-30-26/h4-11,13,15,18,21-25,27H,3,12,14,16-17H2,1-2H3,(H,31,33)/b13-9+/t18-,21+,22-,23-,24+,25-,27+/m1/s1
InChIKeyZYEJCRUHBLTUJN-HPUQELJZSA-N
MW474.60 g/mol
LogP5.49
Rot. Bonds5

About ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate (PubChem CID 145386419) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
PubChem CID145386419
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Nameethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C29H34N2O4/c1-3-34-29(33)31-22-12-14-23-21(16-22)17-25-27(18(2)35-28(25)32)24(23)13-9-19-7-10-20(11-8-19)26-6-4-5-15-30-26/h4-11,13,15,18,21-25,27H,3,12,14,16-17H2,1-2H3,(H,31,33)/b13-9+/t18-,21+,22-,23-,24+,25-,27+/m1/s1
InChIKeyZYEJCRUHBLTUJN-HPUQELJZSA-N
XLogP5.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?
The IUPAC name of ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate (CID 145386419) is ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate.
What is the SMILES notation for ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?
The canonical SMILES for ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cc1.
What is the InChIKey of ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?
The InChIKey is ZYEJCRUHBLTUJN-HPUQELJZSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-3-34-29(33)31-22-12-14-23-21(16-22)17-25-27(18(2)35-28(25)32)24(23)13-9-19-7-10-20(11-8-19)26-6-4-5-15-30-26/h4-11,13,15,18,21-25,27H,3,12,14,16-17H2,1-2H3,(H,31,33)/b13-9+/t18-,21+,22-,23-,24+,25-,27+/m1/s1.
What are the key properties of ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate?
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate has a molecular weight of 474.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate is sourced from PubChem (CID 145386419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).