tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate

C42H52N2O5 — CID 87618034

About tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate

tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate (PubChem CID 87618034) has the molecular formula C42H52N2O5 and a molecular weight of 664.89 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate
• PubChem CID: 87618034
• Molecular Formula: C42H52N2O5
• Molecular Weight: 664.89 g/mol
• Exact Mass: 664.39
• IUPAC Name: tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)CCc1ccccc1N(OCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C42H52N2O5/c1-41(2,3)49-37(46)22-18-30-13-7-8-14-33(30)44(47-25-9-12-28-10-5-4-6-11-28)34-20-19-32-35-26-31-17-21-36(45)39-38(31)42(32,40(34)48-39)23-24-43(35)27-29-15-16-29/h4-8,10-11,13-14,17,21,29,32,34-35,40,45H,9,12,15-16,18-20,22-27H2,1-3H3/t32-,34-,35+,40-,42-/m0/s1
• InChIKey: UMPCVDQMWKLVDP-NZIKXWSJSA-N
• XLogP: 7.56
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.89
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate (CID 87618034) is tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccccc1N(OCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate?

The InChIKey is UMPCVDQMWKLVDP-NZIKXWSJSA-N. The full InChI is InChI=1S/C42H52N2O5/c1-41(2,3)49-37(46)22-18-30-13-7-8-14-33(30)44(47-25-9-12-28-10-5-4-6-11-28)34-20-19-32-35-26-31-17-21-36(45)39-38(31)42(32,40(34)48-39)23-24-43(35)27-29-15-16-29/h4-8,10-11,13-14,17,21,29,32,34-35,40,45H,9,12,15-16,18-20,22-27H2,1-3H3/t32-,34-,35+,40-,42-/m0/s1.

What are the key properties of tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate?

tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate has a molecular weight of 664.89 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-(3-phenylpropoxy)amino]phenyl]propanoate is sourced from PubChem (CID 87618034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).