2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile

C25H27N3O2 — CID 90947218

IUPAC2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(N)C[C@@H]1C
InChIInChI=1S/C25H27N3O2/c1-15-12-25(27)23(17(3)30-24(25)29)21(16(15)2)11-10-20-9-8-19(14-28-20)22-7-5-4-6-18(22)13-26/h4-11,14-17,21,23H,12,27H2,1-3H3/t15-,16+,17+,21-,23-,25-/m0/s1
InChIKeyONHNJVRFKIDHAZ-LSBGKQHRSA-N
MW401.51 g/mol
LogP4.18
Rot. Bonds3

About 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 90947218) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID90947218
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(N)C[C@@H]1C
InChIInChI=1S/C25H27N3O2/c1-15-12-25(27)23(17(3)30-24(25)29)21(16(15)2)11-10-20-9-8-19(14-28-20)22-7-5-4-6-18(22)13-26/h4-11,14-17,21,23H,12,27H2,1-3H3/t15-,16+,17+,21-,23-,25-/m0/s1
InChIKeyONHNJVRFKIDHAZ-LSBGKQHRSA-N
XLogP4.18
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
CID 11518761
2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91065803
2-[6-[(E)-2-[(3aR,5S,6R,7S,7aS)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706822
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 121335746
N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-4-fluorobenzamide
CID 121335759
2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706681
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,3-dihydrotetrazol-1-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130351697
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91441594
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[2-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
2-[6-[(E)-2-[(3R,3aR,5R,6S,7aS)-7a-hydroxy-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 160770628

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 90947218) is 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(N)C[C@@H]1C.
What is the InChIKey of 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is ONHNJVRFKIDHAZ-LSBGKQHRSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-15-12-25(27)23(17(3)30-24(25)29)21(16(15)2)11-10-20-9-8-19(14-28-20)22-7-5-4-6-18(22)13-26/h4-11,14-17,21,23H,12,27H2,1-3H3/t15-,16+,17+,21-,23-,25-/m0/s1.
What are the key properties of 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 401.51 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 90947218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).