(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C22H29NO3 — CID 70357652

IUPAC(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCCc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](O)[C@H](O2)[C@]34CCN1CC1CC1
InChIInChI=1S/C22H29NO3/c1-2-13-9-18(25)20-19-14(13)10-16-15-5-6-17(24)21(26-20)22(15,19)7-8-23(16)11-12-3-4-12/h9,12,15-17,21,24-25H,2-8,10-11H2,1H3/t15-,16+,17-,21-,22-/m0/s1
InChIKeyZDLISZUXOVBTOR-AWTYYCOISA-N
MW355.48 g/mol
LogP2.76
Rot. Bonds3

About (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 70357652) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID70357652
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCCc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](O)[C@H](O2)[C@]34CCN1CC1CC1
InChIInChI=1S/C22H29NO3/c1-2-13-9-18(25)20-19-14(13)10-16-15-5-6-17(24)21(26-20)22(15,19)7-8-23(16)11-12-3-4-12/h9,12,15-17,21,24-25H,2-8,10-11H2,1H3/t15-,16+,17-,21-,22-/m0/s1
InChIKeyZDLISZUXOVBTOR-AWTYYCOISA-N
XLogP2.76
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol with MolForge

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Related Compounds

(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70357830
(4R,4aR,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-N,11-dihydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 87867428
3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
CID 69122528
(2S)-2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoic acid
CID 69122262
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioic acid;dihydrochloride
CID 69122409
(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
4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
CID 69122966
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide
CID 87937303
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride
CID 70218016
(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 20639255

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 70357652) is (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is CCc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](O)[C@H](O2)[C@]34CCN1CC1CC1.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is ZDLISZUXOVBTOR-AWTYYCOISA-N. The full InChI is InChI=1S/C22H29NO3/c1-2-13-9-18(25)20-19-14(13)10-16-15-5-6-17(24)21(26-20)22(15,19)7-8-23(16)11-12-3-4-12/h9,12,15-17,21,24-25H,2-8,10-11H2,1H3/t15-,16+,17-,21-,22-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 355.48 g/mol, XLogP of 2.76, 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-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 70357652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).