[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C38H54N2O4 — CID 67728565

IUPAC[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCOC1C[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C[C@]2(c3cccc(OC(C)=O)c3)CCN(CC3CC3)C[C@@H]12
InChIInChI=1S/C38H54N2O4/c1-28(2)25-40(37(42)17-10-6-9-14-30-12-7-5-8-13-30)33-23-36(43-4)35-27-39(26-31-18-19-31)21-20-38(35,24-33)32-15-11-16-34(22-32)44-29(3)41/h5,7-8,11-13,15-16,22,28,31,33,35-36H,6,9-10,14,17-21,23-27H2,1-4H3/t33-,35-,36?,38-/m0/s1
InChIKeyVKIORKSQYQPKBO-BLJLQDDISA-N
MW602.86 g/mol
LogP7.05
Rot. Bonds14

About [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 67728565) has the molecular formula C38H54N2O4 and a molecular weight of 602.86 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID67728565
Molecular FormulaC38H54N2O4
Molecular Weight602.86 g/mol
Exact Mass602.41
IUPAC Name[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCOC1C[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C[C@]2(c3cccc(OC(C)=O)c3)CCN(CC3CC3)C[C@@H]12
InChIInChI=1S/C38H54N2O4/c1-28(2)25-40(37(42)17-10-6-9-14-30-12-7-5-8-13-30)33-23-36(43-4)35-27-39(26-31-18-19-31)21-20-38(35,24-33)32-15-11-16-34(22-32)44-29(3)41/h5,7-8,11-13,15-16,22,28,31,33,35-36H,6,9-10,14,17-21,23-27H2,1-4H3/t33-,35-,36?,38-/m0/s1
InChIKeyVKIORKSQYQPKBO-BLJLQDDISA-N
XLogP7.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 67728565) is [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is COC1C[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C[C@]2(c3cccc(OC(C)=O)c3)CCN(CC3CC3)C[C@@H]12.
What is the InChIKey of [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is VKIORKSQYQPKBO-BLJLQDDISA-N. The full InChI is InChI=1S/C38H54N2O4/c1-28(2)25-40(37(42)17-10-6-9-14-30-12-7-5-8-13-30)33-23-36(43-4)35-27-39(26-31-18-19-31)21-20-38(35,24-33)32-15-11-16-34(22-32)44-29(3)41/h5,7-8,11-13,15-16,22,28,31,33,35-36H,6,9-10,14,17-21,23-27H2,1-4H3/t33-,35-,36?,38-/m0/s1.
What are the key properties of [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 602.86 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67728565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).