[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C31H38N2O4 — CID 70339666

About [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 70339666) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70339666
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: COc1cccc(C=CC(=O)N[C@H]2CC[C@@H]3CN(CC4CC4)CC[C@@]3(c3cccc(OC(C)=O)c3)C2)c1
• InChI: InChI=1S/C31H38N2O4/c1-22(34)37-29-8-4-6-25(18-29)31-15-16-33(20-24-9-10-24)21-26(31)12-13-27(19-31)32-30(35)14-11-23-5-3-7-28(17-23)36-2/h3-8,11,14,17-18,24,26-27H,9-10,12-13,15-16,19-21H2,1-2H3,(H,32,35)/t26-,27+,31+/m1/s1
• InChIKey: LWBUFKLTPTVLQJ-UFRMOSHKSA-N
• XLogP: 4.97
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
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-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 70339666) is [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is COc1cccc(C=CC(=O)N[C@H]2CC[C@@H]3CN(CC4CC4)CC[C@@]3(c3cccc(OC(C)=O)c3)C2)c1.

What is the InChIKey of [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is LWBUFKLTPTVLQJ-UFRMOSHKSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-22(34)37-29-8-4-6-25(18-29)31-15-16-33(20-24-9-10-24)21-26(31)12-13-27(19-31)32-30(35)14-11-23-5-3-7-28(17-23)36-2/h3-8,11,14,17-18,24,26-27H,9-10,12-13,15-16,19-21H2,1-2H3,(H,32,35)/t26-,27+,31+/m1/s1.

What are the key properties of [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 502.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70339666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).