(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C21H28N2O2 — CID 11559190

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCNc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIInChI=1S/C21H28N2O2/c1-13-20-17(11-10-15-7-5-9-19(22-2)23-15)16-8-4-3-6-14(16)12-18(20)21(24)25-13/h5,7,9-11,13-14,16-18,20H,3-4,6,8,12H2,1-2H3,(H,22,23)/b11-10+/t13-,14+,16-,17+,18-,20+/m1/s1
InChIKeyYIHJWSQMZAFBKL-HRQPNYTOSA-N
MW340.47 g/mol
LogP4.14
Rot. Bonds3

About (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11559190) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11559190
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCNc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIInChI=1S/C21H28N2O2/c1-13-20-17(11-10-15-7-5-9-19(22-2)23-15)16-8-4-3-6-14(16)12-18(20)21(24)25-13/h5,7,9-11,13-14,16-18,20H,3-4,6,8,12H2,1-2H3,(H,22,23)/b11-10+/t13-,14+,16-,17+,18-,20+/m1/s1
InChIKeyYIHJWSQMZAFBKL-HRQPNYTOSA-N
XLogP4.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11559190) is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is CNc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is YIHJWSQMZAFBKL-HRQPNYTOSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-13-20-17(11-10-15-7-5-9-19(22-2)23-15)16-8-4-3-6-14(16)12-18(20)21(24)25-13/h5,7,9-11,13-14,16-18,20H,3-4,6,8,12H2,1-2H3,(H,22,23)/b11-10+/t13-,14+,16-,17+,18-,20+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 340.47 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(methylamino)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 11559190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).