(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate

C29H38N2O6 — CID 130433960

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate (PubChem CID 130433960) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 130433960
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
• SMILES: COc1cc(/C=C/C(=O)NC2(C(=O)N3CCCC3C(=O)OC3CC4CCC3(C)C4(C)C)CC2)ccc1O
• InChI: InChI=1S/C29H38N2O6/c1-27(2)19-11-12-28(27,3)23(17-19)37-25(34)20-6-5-15-31(20)26(35)29(13-14-29)30-24(33)10-8-18-7-9-21(32)22(16-18)36-4/h7-10,16,19-20,23,32H,5-6,11-15,17H2,1-4H3,(H,30,33)/b10-8+
• InChIKey: TZUJMIKMCAOUAG-CSKARUKUSA-N
• XLogP: 3.81
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate (CID 130433960) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate is COc1cc(/C=C/C(=O)NC2(C(=O)N3CCCC3C(=O)OC3CC4CCC3(C)C4(C)C)CC2)ccc1O.

What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate?

The InChIKey is TZUJMIKMCAOUAG-CSKARUKUSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-27(2)19-11-12-28(27,3)23(17-19)37-25(34)20-6-5-15-31(20)26(35)29(13-14-29)30-24(33)10-8-18-7-9-21(32)22(16-18)36-4/h7-10,16,19-20,23,32H,5-6,11-15,17H2,1-4H3,(H,30,33)/b10-8+.

What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).