(4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C30H32N2O3 — CID 142176396

IUPAC(4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(Cc2ccccc2)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C30H32N2O3/c1-31-17-16-29-26-21-12-13-24(33)27(26)35-28(29)23(14-15-30(29,34)25(31)18-21)32(22-10-6-3-7-11-22)19-20-8-4-2-5-9-20/h2-13,23,25,28,33-34H,14-19H2,1H3/t23-,25-,28+,29+,30-/m1/s1
InChIKeyHIIJESMEAQOPEB-CTVNGGNQSA-N
MW468.60 g/mol
LogP4.25
Rot. Bonds4

About (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 142176396) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name(4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID142176396
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name(4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(Cc2ccccc2)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C30H32N2O3/c1-31-17-16-29-26-21-12-13-24(33)27(26)35-28(29)23(14-15-30(29,34)25(31)18-21)32(22-10-6-3-7-11-22)19-20-8-4-2-5-9-20/h2-13,23,25,28,33-34H,14-19H2,1H3/t23-,25-,28+,29+,30-/m1/s1
InChIKeyHIIJESMEAQOPEB-CTVNGGNQSA-N
XLogP4.25
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol with MolForge

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Related Compounds

(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(4aS,7aR)-7-amino-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 145145877
(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
(4aS,7aR)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 146231490
(4aS,7S,7aR,12bS)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 140898045
(4R,4aS,7S,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70264697
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[4-phenylbutyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70268100
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 5479908
N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylbenzamide
CID 59933949
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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 142176396) is (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(Cc2ccccc2)c2ccccc2)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is HIIJESMEAQOPEB-CTVNGGNQSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-31-17-16-29-26-21-12-13-24(33)27(26)35-28(29)23(14-15-30(29,34)25(31)18-21)32(22-10-6-3-7-11-22)19-20-8-4-2-5-9-20/h2-13,23,25,28,33-34H,14-19H2,1H3/t23-,25-,28+,29+,30-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 468.60 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR,12bS)-7-(N-benzylanilino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 142176396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).