N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide

C20H26N2O3 — CID 139962024

IUPACN-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CNC(=O)c3ccccn3)[C@@H]12
InChIInChI=1S/C20H26N2O3/c1-12-18-15(20(24)25-12)10-13-6-2-3-7-14(13)16(18)11-22-19(23)17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,22,23)/t12-,13+,14-,15-,16+,18-/m0/s1
InChIKeyLUCPQRGINQGEGO-OJUAWKFGSA-N
MW342.44 g/mol
LogP2.82
Rot. Bonds3

About N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide

N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 139962024) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide
PubChem CID139962024
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CNC(=O)c3ccccn3)[C@@H]12
InChIInChI=1S/C20H26N2O3/c1-12-18-15(20(24)25-12)10-13-6-2-3-7-14(13)16(18)11-22-19(23)17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,22,23)/t12-,13+,14-,15-,16+,18-/m0/s1
InChIKeyLUCPQRGINQGEGO-OJUAWKFGSA-N
XLogP2.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-((1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-((E)-2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-dodecahydronaphtho[2,3-c]furan-6-yl)acetamide
CID 24878829
N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]acetamide
CID 24878873
(1R,3aR,4aS,6R,8aR,9S,9aS)-N-ethyl-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxamide
CID 58187662
ethyl N-[[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]methyl]carbamate
CID 58939091
N-((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-yl)propionamide
CID 24878871
ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-carbamoylphenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-ylcarbamate
CID 24879035
methyl N-[[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]methyl]carbamate
CID 76285459
N-[[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]methyl]acetamide
CID 76310288
(2S)-N-[[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]methyl]pyrrolidine-2-carboxamide
CID 76310289
(1R,3aR,4aS,6R,8aR,9S,9aS)-N,1-dimethyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxamide
CID 76310290
(1R,3aR,4aS,6R,8aR,9S,9aS)-1-methyl-3-oxo-N-propan-2-yl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxamide
CID 76317512
N-[[(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]methyl]propanamide
CID 76317514

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide (CID 139962024) is N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CNC(=O)c3ccccn3)[C@@H]12.
What is the InChIKey of N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide?
The InChIKey is LUCPQRGINQGEGO-OJUAWKFGSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-12-18-15(20(24)25-12)10-13-6-2-3-7-14(13)16(18)11-22-19(23)17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,22,23)/t12-,13+,14-,15-,16+,18-/m0/s1.
What are the key properties of N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide?
N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 139962024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).