2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione

C29H37NO2 — CID 127052267

IUPAC2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(NCCc4ccccc4)=CC3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C29H37NO2/c1-20-9-8-12-27-28(20,3)15-13-21(2)29(27,4)19-23-17-26(32)24(18-25(23)31)30-16-14-22-10-6-5-7-11-22/h5-7,9-11,17-18,21,27,30H,8,12-16,19H2,1-4H3/t21-,27+,28+,29+/m0/s1
InChIKeyGWBMSBJEYROQOE-XOBBBKNESA-N
MW431.62 g/mol
LogP5.97
Rot. Bonds6

About 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione

2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 127052267) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID127052267
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC Name2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(NCCc4ccccc4)=CC3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C29H37NO2/c1-20-9-8-12-27-28(20,3)15-13-21(2)29(27,4)19-23-17-26(32)24(18-25(23)31)30-16-14-22-10-6-5-7-11-22/h5-7,9-11,17-18,21,27,30H,8,12-16,19H2,1-4H3/t21-,27+,28+,29+/m0/s1
InChIKeyGWBMSBJEYROQOE-XOBBBKNESA-N
XLogP5.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione (CID 127052267) is 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione is CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(NCCc4ccccc4)=CC3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GWBMSBJEYROQOE-XOBBBKNESA-N. The full InChI is InChI=1S/C29H37NO2/c1-20-9-8-12-27-28(20,3)15-13-21(2)29(27,4)19-23-17-26(32)24(18-25(23)31)30-16-14-22-10-6-5-7-11-22/h5-7,9-11,17-18,21,27,30H,8,12-16,19H2,1-4H3/t21-,27+,28+,29+/m0/s1.
What are the key properties of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 431.62 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 127052267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).