(4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C25H28N2O3 — CID 57412597

IUPAC(4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCOc1ccc(CNc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@@H](C3)N(C)CC[C@@]452)cc1
InChIInChI=1S/C25H28N2O3/c1-27-12-11-25-18-8-10-21(28)24(25)30-23-19(9-5-16(22(23)25)13-20(18)27)26-14-15-3-6-17(29-2)7-4-15/h3-10,18,20-21,24,26,28H,11-14H2,1-2H3/t18-,20+,21-,24-,25-/m0/s1
InChIKeyCQNRBAWGNFQSTA-YXXKPLBDSA-N
MW404.51 g/mol
LogP3.11
Rot. Bonds4

About (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 57412597) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID57412597
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCOc1ccc(CNc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@@H](C3)N(C)CC[C@@]452)cc1
InChIInChI=1S/C25H28N2O3/c1-27-12-11-25-18-8-10-21(28)24(25)30-23-19(9-5-16(22(23)25)13-20(18)27)26-14-15-3-6-17(29-2)7-4-15/h3-10,18,20-21,24,26,28H,11-14H2,1-2H3/t18-,20+,21-,24-,25-/m0/s1
InChIKeyCQNRBAWGNFQSTA-YXXKPLBDSA-N
XLogP3.11
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 57412597) is (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is COc1ccc(CNc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@@H](C3)N(C)CC[C@@]452)cc1.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is CQNRBAWGNFQSTA-YXXKPLBDSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-27-12-11-25-18-8-10-21(28)24(25)30-23-19(9-5-16(22(23)25)13-20(18)27)26-14-15-3-6-17(29-2)7-4-15/h3-10,18,20-21,24,26,28H,11-14H2,1-2H3/t18-,20+,21-,24-,25-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 404.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-9-[(4-methoxyphenyl)methylamino]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 57412597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).