[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C36H44N2O4 — CID 67728303

About [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728303) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728303
• Molecular Formula: C36H44N2O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.33
• IUPAC Name: [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: CC(=O)OC1CC(N(CC(C)C)C(=O)c2ccc3ccccc3c2)CC2(c3cccc(O)c3)CCN(CC3CC3)CC12
• InChI: InChI=1S/C36H44N2O4/c1-24(2)21-38(35(41)29-14-13-27-7-4-5-8-28(27)17-29)31-19-34(42-25(3)39)33-23-37(22-26-11-12-26)16-15-36(33,20-31)30-9-6-10-32(40)18-30/h4-10,13-14,17-18,24,26,31,33-34,40H,11-12,15-16,19-23H2,1-3H3
• InChIKey: MMNYRAXEIUCXMN-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728303) is [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is CC(=O)OC1CC(N(CC(C)C)C(=O)c2ccc3ccccc3c2)CC2(c3cccc(O)c3)CCN(CC3CC3)CC12.

What is the InChIKey of [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The InChIKey is MMNYRAXEIUCXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-24(2)21-38(35(41)29-14-13-27-7-4-5-8-28(27)17-29)31-19-34(42-25(3)39)33-23-37(22-26-11-12-26)16-15-36(33,20-31)30-9-6-10-32(40)18-30/h4-10,13-14,17-18,24,26,31,33-34,40H,11-12,15-16,19-23H2,1-3H3.

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

[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 568.76 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).