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

C38H54N2O4 — CID 70340111

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

[3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 70340111) has the molecular formula C38H54N2O4 and a molecular weight of 602.86 g/mol. Its IUPAC name is [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70340111
• Molecular Formula: C38H54N2O4
• Molecular Weight: 602.86 g/mol
• Exact Mass: 602.41
• IUPAC Name: [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: CO[C@]12CC[C@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)C[C@]1(c1cccc(OC(C)=O)c1)CCN(CC1CC1)C2
• InChI: InChI=1S/C38H54N2O4/c1-29(2)26-40(36(42)17-10-6-9-14-31-12-7-5-8-13-31)34-20-21-38(43-4)28-39(27-32-18-19-32)23-22-37(38,25-34)33-15-11-16-35(24-33)44-30(3)41/h5,7-8,11-13,15-16,24,29,32,34H,6,9-10,14,17-23,25-28H2,1-4H3/t34-,37-,38-/m0/s1
• InChIKey: HMEXJVWYKNMKBQ-XHFCRVKJSA-N
• XLogP: 7.19
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 70340111) is [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is CO[C@]12CC[C@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)C[C@]1(c1cccc(OC(C)=O)c1)CCN(CC1CC1)C2.

What is the InChIKey of [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The InChIKey is HMEXJVWYKNMKBQ-XHFCRVKJSA-N. The full InChI is InChI=1S/C38H54N2O4/c1-29(2)26-40(36(42)17-10-6-9-14-31-12-7-5-8-13-31)34-20-21-38(43-4)28-39(27-32-18-19-32)23-22-37(38,25-34)33-15-11-16-35(24-33)44-30(3)41/h5,7-8,11-13,15-16,24,29,32,34H,6,9-10,14,17-23,25-28H2,1-4H3/t34-,37-,38-/m0/s1.

What are the key properties of [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

[3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 602.86 g/mol, XLogP of 7.19, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-methoxy-6-[2-methylpropyl(6-phenylhexanoyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70340111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).