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

C23H31NO3 — CID 57073741

IUPAC(4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCCC1CC1CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@](C)(O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C23H31NO3/c1-3-13-10-15(13)12-24-9-8-23-16-6-7-22(2,26)21(23)27-20-18(25)5-4-14(19(20)23)11-17(16)24/h4-5,13,15-17,21,25-26H,3,6-12H2,1-2H3/t13?,15?,16-,17+,21-,22-,23-/m0/s1
InChIKeyOAQAXHNTWRVUIC-LIINYESMSA-N
MW369.51 g/mol
LogP3.23
Rot. Bonds3

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

(4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 57073741) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID57073741
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCCC1CC1CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@](C)(O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C23H31NO3/c1-3-13-10-15(13)12-24-9-8-23-16-6-7-22(2,26)21(23)27-20-18(25)5-4-14(19(20)23)11-17(16)24/h4-5,13,15-17,21,25-26H,3,6-12H2,1-2H3/t13?,15?,16-,17+,21-,22-,23-/m0/s1
InChIKeyOAQAXHNTWRVUIC-LIINYESMSA-N
XLogP3.23
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aR,7R,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 54312310
(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720
3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679
(2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid
CID 91332745
(4R,4aR,5S,7aR,12bS)-5-ethyl-9-hydroxy-3-(oxolan-2-ylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 22816306
(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol
CID 161353019
(2R)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
CID 91600157
(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 138719855
(4S,7aR,12bR)-3-butyl-7,7-dimethyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 162098187
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57050669

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 57073741) is (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is CCC1CC1CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@](C)(O)CC[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is OAQAXHNTWRVUIC-LIINYESMSA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-13-10-15(13)12-24-9-8-23-16-6-7-22(2,26)21(23)27-20-18(25)5-4-14(19(20)23)11-17(16)24/h4-5,13,15-17,21,25-26H,3,6-12H2,1-2H3/t13?,15?,16-,17+,21-,22-,23-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 369.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 57073741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).