2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile

C29H32N2O4 — CID 71614703

IUPAC2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC#N)c1=O
InChIInChI=1S/C29H32N2O4/c1-4-5-22-23-14-17(2)6-11-21(23)18(3)15-24(22)27(33)26-28(34)25(16-31(13-12-30)29(26)35)19-7-9-20(32)10-8-19/h4-5,7-10,15-17,21-24,32,34H,6,11,13-14H2,1-3H3/b5-4+/t17-,21+,22+,23-,24+/m0/s1
InChIKeyLUMNDBOTJAPWBS-GJRUCJCWSA-N
MW472.59 g/mol
LogP5.45
Rot. Bonds5

About 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile

2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile (PubChem CID 71614703) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile
PubChem CID71614703
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC#N)c1=O
InChIInChI=1S/C29H32N2O4/c1-4-5-22-23-14-17(2)6-11-21(23)18(3)15-24(22)27(33)26-28(34)25(16-31(13-12-30)29(26)35)19-7-9-20(32)10-8-19/h4-5,7-10,15-17,21-24,32,34H,6,11,13-14H2,1-3H3/b5-4+/t17-,21+,22+,23-,24+/m0/s1
InChIKeyLUMNDBOTJAPWBS-GJRUCJCWSA-N
XLogP5.45
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile (CID 71614703) is 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile is C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC#N)c1=O.
What is the InChIKey of 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile?
The InChIKey is LUMNDBOTJAPWBS-GJRUCJCWSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-4-5-22-23-14-17(2)6-11-21(23)18(3)15-24(22)27(33)26-28(34)25(16-31(13-12-30)29(26)35)19-7-9-20(32)10-8-19/h4-5,7-10,15-17,21-24,32,34H,6,11,13-14H2,1-3H3/b5-4+/t17-,21+,22+,23-,24+/m0/s1.
What are the key properties of 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile?
2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile has a molecular weight of 472.59 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1-pyridinyl]acetonitrile is sourced from PubChem (CID 71614703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).