5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

C27H33NO3 — CID 168900312

About 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione (PubChem CID 168900312) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

• Compound Name: 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
• PubChem CID: 168900312
• Molecular Formula: C27H33NO3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.25
• IUPAC Name: 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
• SMILES: C=C(C)[C@@H]1CC(C)=C[C@H]1C1=C(O)C(NCc2ccccc2)=C(CCCCC)C(=O)C1=O
• InChI: InChI=1S/C27H33NO3/c1-5-6-8-13-20-24(28-16-19-11-9-7-10-12-19)26(30)23(27(31)25(20)29)22-15-18(4)14-21(22)17(2)3/h7,9-12,15,21-22,28,30H,2,5-6,8,13-14,16H2,1,3-4H3/t21-,22+/m0/s1
• InChIKey: PSKLXDROSFUCKY-FCHUYYIVSA-N
• XLogP: 5.73
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.73
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': 'Aliphatic_long_chain', '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 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?

The IUPAC name of 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione (CID 168900312) is 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione.

What is the SMILES notation for 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?

The canonical SMILES for 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione is C=C(C)[C@@H]1CC(C)=C[C@H]1C1=C(O)C(NCc2ccccc2)=C(CCCCC)C(=O)C1=O.

What is the InChIKey of 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?

The InChIKey is PSKLXDROSFUCKY-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H33NO3/c1-5-6-8-13-20-24(28-16-19-11-9-7-10-12-19)26(30)23(27(31)25(20)29)22-15-18(4)14-21(22)17(2)3/h7,9-12,15,21-22,28,30H,2,5-6,8,13-14,16H2,1,3-4H3/t21-,22+/m0/s1.

What are the key properties of 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?

5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 419.57 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 168900312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).