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

C22H30N2O3 — CID 70220982

IUPAC(4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCN[C@H]1C[C@H](C)[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C22H30N2O3/c1-12-9-15(23-2)20-21-7-8-24(11-13-3-4-13)17(22(12,21)26)10-14-5-6-16(25)19(27-20)18(14)21/h5-6,12-13,15,17,20,23,25-26H,3-4,7-11H2,1-2H3/t12-,15-,17+,20-,21-,22+/m0/s1
InChIKeyZGNFGGUDQSODHW-KCQOJPQBSA-N
MW370.49 g/mol
LogP1.79
Rot. Bonds3

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

(4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 70220982) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(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,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID70220982
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCN[C@H]1C[C@H](C)[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C22H30N2O3/c1-12-9-15(23-2)20-21-7-8-24(11-13-3-4-13)17(22(12,21)26)10-14-5-6-16(25)19(27-20)18(14)21/h5-6,12-13,15,17,20,23,25-26H,3-4,7-11H2,1-2H3/t12-,15-,17+,20-,21-,22+/m0/s1
InChIKeyZGNFGGUDQSODHW-KCQOJPQBSA-N
XLogP1.79
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(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)-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,4aR,12bS)-3-(cyclopropylmethyl)-5,7-bis(dimethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57056745
(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
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
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,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70220659
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753
(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,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(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
(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
(4aR,7aR,12bS)-5-amino-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10269653

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(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,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 70220982) is (4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(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,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(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,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is CN[C@H]1C[C@H](C)[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is ZGNFGGUDQSODHW-KCQOJPQBSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-12-9-15(23-2)20-21-7-8-24(11-13-3-4-13)17(22(12,21)26)10-14-5-6-16(25)19(27-20)18(14)21/h5-6,12-13,15,17,20,23,25-26H,3-4,7-11H2,1-2H3/t12-,15-,17+,20-,21-,22+/m0/s1.
What are the key properties of (4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(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 370.49 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(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 70220982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).