(4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C27H32N2O3 — CID 71123667

IUPAC(4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCOc1ccc2c3c1O[C@H]1[C@H](N4CCCc5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C27H32N2O3/c1-28-15-13-26-23-18-9-10-21(31-2)24(23)32-25(26)20(11-12-27(26,30)22(28)16-18)29-14-5-7-17-6-3-4-8-19(17)29/h3-4,6,8-10,20,22,25,30H,5,7,11-16H2,1-2H3/t20-,22-,25+,26+,27-/m1/s1
InChIKeyXUBMGHAXWVRHDS-GIBBRDMCSA-N
MW432.56 g/mol
LogP3.30
Rot. Bonds2

About (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 71123667) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

Compound Name(4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
PubChem CID71123667
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCOc1ccc2c3c1O[C@H]1[C@H](N4CCCc5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C27H32N2O3/c1-28-15-13-26-23-18-9-10-21(31-2)24(23)32-25(26)20(11-12-27(26,30)22(28)16-18)29-14-5-7-17-6-3-4-8-19(17)29/h3-4,6,8-10,20,22,25,30H,5,7,11-16H2,1-2H3/t20-,22-,25+,26+,27-/m1/s1
InChIKeyXUBMGHAXWVRHDS-GIBBRDMCSA-N
XLogP3.30
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;hydrochloride
CID 91758321
(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-(N-methylanilino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 10201389
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-11-tritio-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59105826
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
4-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,3-dihydroquinoxalin-2-one
CID 69300382
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The IUPAC name of (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 71123667) is (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.
What is the SMILES notation for (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The canonical SMILES for (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is COc1ccc2c3c1O[C@H]1[C@H](N4CCCc5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The InChIKey is XUBMGHAXWVRHDS-GIBBRDMCSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-28-15-13-26-23-18-9-10-21(31-2)24(23)32-25(26)20(11-12-27(26,30)22(28)16-18)29-14-5-7-17-6-3-4-8-19(17)29/h3-4,6,8-10,20,22,25,30H,5,7,11-16H2,1-2H3/t20-,22-,25+,26+,27-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
(4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 432.56 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 71123667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).