tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C26H37NO4 — CID 165152681

About tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 165152681) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 165152681
• Molecular Formula: C26H37NO4
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.27
• IUPAC Name: tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)c2c1N(C(=O)OC(C)(C)C)CC[C@H]2CC
• InChI: InChI=1S/C26H37NO4/c1-8-17-11-12-27(25(30)31-26(5,6)7)24-22(17)20(28)14-21(29)23(24)19-13-16(4)9-10-18(19)15(2)3/h13-14,17-19,28-29H,2,8-12H2,1,3-7H3/t17-,18+,19-/m1/s1
• InChIKey: HPEDKXWJUYUZHW-CEXWTWQISA-N
• XLogP: 6.75
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 165152681) is tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)c2c1N(C(=O)OC(C)(C)C)CC[C@H]2CC.

What is the InChIKey of tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is HPEDKXWJUYUZHW-CEXWTWQISA-N. The full InChI is InChI=1S/C26H37NO4/c1-8-17-11-12-27(25(30)31-26(5,6)7)24-22(17)20(28)14-21(29)23(24)19-13-16(4)9-10-18(19)15(2)3/h13-14,17-19,28-29H,2,8-12H2,1,3-7H3/t17-,18+,19-/m1/s1.

What are the key properties of tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 6.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 165152681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).