(4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C33H32N2O5 — CID 121296938

IUPAC(4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESCN1CC[C@]23c4c5ccc(C(=O)NCCc6ccc(-c7ccc8c(c7)OCO8)cc6)c4O[C@H]2[C@@H](O)C=CC3[C@H]1C5
InChIInChI=1S/C33H32N2O5/c1-35-15-13-33-24-9-10-26(36)31(33)40-30-23(8-6-22(29(30)33)16-25(24)35)32(37)34-14-12-19-2-4-20(5-3-19)21-7-11-27-28(17-21)39-18-38-27/h2-11,17,24-26,31,36H,12-16,18H2,1H3,(H,34,37)/t24?,25-,26+,31+,33+/m1/s1
InChIKeyRVPNALBWDOAICN-QWMFUABISA-N
MW536.63 g/mol
LogP3.86
Rot. Bonds5

About (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

(4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 121296938) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name(4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
PubChem CID121296938
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name(4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESCN1CC[C@]23c4c5ccc(C(=O)NCCc6ccc(-c7ccc8c(c7)OCO8)cc6)c4O[C@H]2[C@@H](O)C=CC3[C@H]1C5
InChIInChI=1S/C33H32N2O5/c1-35-15-13-33-24-9-10-26(36)31(33)40-30-23(8-6-22(29(30)33)16-25(24)35)32(37)34-14-12-19-2-4-20(5-3-19)21-7-11-27-28(17-21)39-18-38-27/h2-11,17,24-26,31,36H,12-16,18H2,1H3,(H,34,37)/t24?,25-,26+,31+,33+/m1/s1
InChIKeyRVPNALBWDOAICN-QWMFUABISA-N
XLogP3.86
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide with MolForge

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Related Compounds

(4R,4aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 53467757
(4R,4aR,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58443222
(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 140907911
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen sulfate
CID 23450082
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 122546100
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-fluorophosphinic acid
CID 54131306

Frequently Asked Questions

What is the IUPAC name of (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The IUPAC name of (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 121296938) is (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.
What is the SMILES notation for (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The canonical SMILES for (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is CN1CC[C@]23c4c5ccc(C(=O)NCCc6ccc(-c7ccc8c(c7)OCO8)cc6)c4O[C@H]2[C@@H](O)C=CC3[C@H]1C5.
What is the InChIKey of (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The InChIKey is RVPNALBWDOAICN-QWMFUABISA-N. The full InChI is InChI=1S/C33H32N2O5/c1-35-15-13-33-24-9-10-26(36)31(33)40-30-23(8-6-22(29(30)33)16-25(24)35)32(37)34-14-12-19-2-4-20(5-3-19)21-7-11-27-28(17-21)39-18-38-27/h2-11,17,24-26,31,36H,12-16,18H2,1H3,(H,34,37)/t24?,25-,26+,31+,33+/m1/s1.
What are the key properties of (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
(4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 121296938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).