N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide

C26H30N2O4 — CID 69314306

IUPACN-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
SMILESCC(=O)N[C@]1(O)CC[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C26H30N2O4/c1-16(29)27-26(30)11-10-19-20-14-18-8-9-21(31-15-17-6-4-3-5-7-17)23-22(18)25(19,24(26)32-23)12-13-28(20)2/h3-9,19-20,24,30H,10-15H2,1-2H3,(H,27,29)/t19-,20+,24+,25-,26-/m0/s1
InChIKeyDUKPSVJSJBPMQK-BPTGPBLASA-N
MW434.54 g/mol
LogP2.76
Rot. Bonds4

About N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide

N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide (PubChem CID 69314306) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
PubChem CID69314306
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC NameN-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
SMILESCC(=O)N[C@]1(O)CC[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C26H30N2O4/c1-16(29)27-26(30)11-10-19-20-14-18-8-9-21(31-15-17-6-4-3-5-7-17)23-22(18)25(19,24(26)32-23)12-13-28(20)2/h3-9,19-20,24,30H,10-15H2,1-2H3,(H,27,29)/t19-,20+,24+,25-,26-/m0/s1
InChIKeyDUKPSVJSJBPMQK-BPTGPBLASA-N
XLogP2.76
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide (CID 69314306) is N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide is CC(=O)N[C@]1(O)CC[C@H]2[C@H]3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
The InChIKey is DUKPSVJSJBPMQK-BPTGPBLASA-N. The full InChI is InChI=1S/C26H30N2O4/c1-16(29)27-26(30)11-10-19-20-14-18-8-9-21(31-15-17-6-4-3-5-7-17)23-22(18)25(19,24(26)32-23)12-13-28(20)2/h3-9,19-20,24,30H,10-15H2,1-2H3,(H,27,29)/t19-,20+,24+,25-,26-/m0/s1.
What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide?
N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide is sourced from PubChem (CID 69314306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).