4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione

C26H37NO3 — CID 175111156

About 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione

4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 175111156) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

• Compound Name: 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione
• PubChem CID: 175111156
• Molecular Formula: C26H37NO3
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.28
• IUPAC Name: 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione
• SMILES: C=C1CCCC2=C1[C@H](C)C[C@H](C)[C@@]2(C)CC1=C(O)C(NCCC(C)C)=CC(=O)C1=O
• InChI: InChI=1S/C26H37NO3/c1-15(2)10-11-27-21-13-22(28)25(30)19(24(21)29)14-26(6)18(5)12-17(4)23-16(3)8-7-9-20(23)26/h13,15,17-18,27,29H,3,7-12,14H2,1-2,4-6H3/t17-,18+,26-/m1/s1
• InChIKey: KLWAJGMNIHNLLS-FIAZIHOUSA-N
• XLogP: 5.58
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione?

The IUPAC name of 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione (CID 175111156) is 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione.

What is the SMILES notation for 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione?

The canonical SMILES for 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione is C=C1CCCC2=C1[C@H](C)C[C@H](C)[C@@]2(C)CC1=C(O)C(NCCC(C)C)=CC(=O)C1=O.

What is the InChIKey of 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione?

The InChIKey is KLWAJGMNIHNLLS-FIAZIHOUSA-N. The full InChI is InChI=1S/C26H37NO3/c1-15(2)10-11-27-21-13-22(28)25(30)19(24(21)29)14-26(6)18(5)12-17(4)23-16(3)8-7-9-20(23)26/h13,15,17-18,27,29H,3,7-12,14H2,1-2,4-6H3/t17-,18+,26-/m1/s1.

What are the key properties of 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione?

4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 411.59 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-(3-methylbutylamino)-3-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 175111156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).