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

C27H30N2O6 — CID 10073792

IUPAC(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESO=[N+]([O-])c1ccc(CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIInChI=1S/C27H30N2O6/c30-20-8-5-18-13-22-27(31)10-9-21(34-15-17-3-6-19(7-4-17)29(32)33)25-26(27,23(18)24(20)35-25)11-12-28(22)14-16-1-2-16/h3-8,16,21-22,25,30-31H,1-2,9-15H2/t21-,22-,25+,26+,27-/m1/s1
InChIKeyCZMADNZCQLRTTK-KYJCGIAXSA-N
MW478.55 g/mol
LogP3.45
Rot. Bonds6

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

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 10073792) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-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)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID10073792
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESO=[N+]([O-])c1ccc(CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIInChI=1S/C27H30N2O6/c30-20-8-5-18-13-22-27(31)10-9-21(34-15-17-3-6-19(7-4-17)29(32)33)25-26(27,23(18)24(20)35-25)11-12-28(22)14-16-1-2-16/h3-8,16,21-22,25,30-31H,1-2,9-15H2/t21-,22-,25+,26+,27-/m1/s1
InChIKeyCZMADNZCQLRTTK-KYJCGIAXSA-N
XLogP3.45
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-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

2-[(4S,4aS,7R,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]-5-nitroisoindole-1,3-dione
CID 58603797
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-7-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 59200819
N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-nitrobenzamide
CID 57340768
[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 10172973
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 123274048
(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 121326681
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
1-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrolidin-2-one
CID 69299930
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(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] carbonate
CID 59384211
(4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 171035712

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-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)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 10073792) is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-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)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-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)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is O=[N+]([O-])c1ccc(CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.
What is the InChIKey of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is CZMADNZCQLRTTK-KYJCGIAXSA-N. The full InChI is InChI=1S/C27H30N2O6/c30-20-8-5-18-13-22-27(31)10-9-21(34-15-17-3-6-19(7-4-17)29(32)33)25-26(27,23(18)24(20)35-25)11-12-28(22)14-16-1-2-16/h3-8,16,21-22,25,30-31H,1-2,9-15H2/t21-,22-,25+,26+,27-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 478.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-nitrophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 10073792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).