[3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C30H36N2O4 — CID 22441375

About [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 22441375) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 22441375
• Molecular Formula: C30H36N2O4
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.27
• IUPAC Name: [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2CCC(NC(=O)/C=C/c2cccc(O)c2)C3)c1
• InChI: InChI=1S/C30H36N2O4/c1-21(33)36-28-7-3-5-24(17-28)30-14-15-32(19-23-8-9-23)20-25(30)11-12-26(18-30)31-29(35)13-10-22-4-2-6-27(34)16-22/h2-7,10,13,16-17,23,25-26,34H,8-9,11-12,14-15,18-20H2,1H3,(H,31,35)/b13-10+
• InChIKey: BQVREXZQMXUQRU-JLHYYAGUSA-N
• XLogP: 4.67
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 22441375) is [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2CCC(NC(=O)/C=C/c2cccc(O)c2)C3)c1.

What is the InChIKey of [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is BQVREXZQMXUQRU-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-21(33)36-28-7-3-5-24(17-28)30-14-15-32(19-23-8-9-23)20-25(30)11-12-26(18-30)31-29(35)13-10-22-4-2-6-27(34)16-22/h2-7,10,13,16-17,23,25-26,34H,8-9,11-12,14-15,18-20H2,1H3,(H,31,35)/b13-10+.

What are the key properties of [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 488.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 22441375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).