[3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C32H40N2O5 — CID 22441171

About [3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 22441171) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is [3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 22441171
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: [3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: COc1cccc(/C=C/C(=O)NC2CCC3(OC)CN(CC4CC4)CCC3(c3cccc(OC(C)=O)c3)C2)c1
• InChI: InChI=1S/C32H40N2O5/c1-23(35)39-29-9-5-7-26(19-29)31-16-17-34(21-25-10-11-25)22-32(31,38-3)15-14-27(20-31)33-30(36)13-12-24-6-4-8-28(18-24)37-2/h4-9,12-13,18-19,25,27H,10-11,14-17,20-22H2,1-3H3,(H,33,36)/b13-12+
• InChIKey: AZJFZVOXSSYHGY-OUKQBFOZSA-N
• XLogP: 4.74
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 22441171) is [3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is COc1cccc(/C=C/C(=O)NC2CCC3(OC)CN(CC4CC4)CCC3(c3cccc(OC(C)=O)c3)C2)c1.

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

The InChIKey is AZJFZVOXSSYHGY-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-23(35)39-29-9-5-7-26(19-29)31-16-17-34(21-25-10-11-25)22-32(31,38-3)15-14-27(20-31)33-30(36)13-12-24-6-4-8-28(18-24)37-2/h4-9,12-13,18-19,25,27H,10-11,14-17,20-22H2,1-3H3,(H,33,36)/b13-12+.

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

[3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 532.68 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 22441171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).