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

C31H40N2O3 — CID 70219425

IUPAC(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCC(C)Cc1ccccc1CN[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C31H40N2O3/c1-19(2)15-21-5-3-4-6-23(21)17-32-24-11-12-31(35)26-16-22-9-10-25(34)28-27(22)30(31,29(24)36-28)13-14-33(26)18-20-7-8-20/h3-6,9-10,19-20,24,26,29,32,34-35H,7-8,11-18H2,1-2H3/t24-,26-,29+,30+,31-/m1/s1
InChIKeyWMTDJAOUCPTYQP-GTNYJXRMSA-N
MW488.67 g/mol
LogP4.31
Rot. Bonds7

About (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-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-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 70219425) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-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-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID70219425
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCC(C)Cc1ccccc1CN[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C31H40N2O3/c1-19(2)15-21-5-3-4-6-23(21)17-32-24-11-12-31(35)26-16-22-9-10-25(34)28-27(22)30(31,29(24)36-28)13-14-33(26)18-20-7-8-20/h3-6,9-10,19-20,24,26,29,32,34-35H,7-8,11-18H2,1-2H3/t24-,26-,29+,30+,31-/m1/s1
InChIKeyWMTDJAOUCPTYQP-GTNYJXRMSA-N
XLogP4.31
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-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

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70267222
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-(2-methylpropylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 15908861
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,2-diphenylethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 54557067
(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
(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
(4aS,7R,7aR,12bS)-7-anilino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10047639
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
N-[(4R,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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride
CID 69347871
tert-butyl (2S)-2-[[(4R,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]amino]-3-phenylpropanoate
CID 140529399
N-[(4R,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]-2-(1H-indol-3-yl)acetamide
CID 138619298
(E)-N-[(4R,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]-3-(2-methylphenyl)prop-2-enamide
CID 25257197
(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-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-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 70219425) is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-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-[[2-(2-methylpropyl)phenyl]methylamino]-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-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is CC(C)Cc1ccccc1CN[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is WMTDJAOUCPTYQP-GTNYJXRMSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-19(2)15-21-5-3-4-6-23(21)17-32-24-11-12-31(35)26-16-22-9-10-25(34)28-27(22)30(31,29(24)36-28)13-14-33(26)18-20-7-8-20/h3-6,9-10,19-20,24,26,29,32,34-35H,7-8,11-18H2,1-2H3/t24-,26-,29+,30+,31-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-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-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 488.67 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 70219425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).