(4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C28H34N2O4 — CID 155152228

IUPAC(4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCN[C@H]1CC[C@@]2(O)C3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3CC2(O)CC2)[C@H]1O5
InChIInChI=1S/C28H34N2O4/c1-29-20-9-10-28(32)22-15-19-7-8-21(33-16-18-5-3-2-4-6-18)24-23(19)27(28,25(20)34-24)13-14-30(22)17-26(31)11-12-26/h2-8,20,22,25,29,31-32H,9-17H2,1H3/t20-,22?,25-,27-,28+/m0/s1
InChIKeyPBJSRYADQFXZKC-PRQWLKPKSA-N
MW462.59 g/mol
LogP2.53
Rot. Bonds6

About (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 155152228) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
PubChem CID155152228
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCN[C@H]1CC[C@@]2(O)C3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3CC2(O)CC2)[C@H]1O5
InChIInChI=1S/C28H34N2O4/c1-29-20-9-10-28(32)22-15-19-7-8-21(33-16-18-5-3-2-4-6-18)24-23(19)27(28,25(20)34-24)13-14-30(22)17-26(31)11-12-26/h2-8,20,22,25,29,31-32H,9-17H2,1H3/t20-,22?,25-,27-,28+/m0/s1
InChIKeyPBJSRYADQFXZKC-PRQWLKPKSA-N
XLogP2.53
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol with MolForge

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Related Compounds

(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate
CID 69300176
(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,7S,7aS,12bS)-3-(cyclopropylmethyl)-7-[(4-methylphenyl)sulfonylmethyl]-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68805369
(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one
CID 69300343
(4R,4aS,12bS)-9-methoxy-7-[[6-phenyl-2-(2-phenylethyl)hexyl]amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70266857
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70222039
(4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 69301001
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
(4R,4aS,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68814116

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The IUPAC name of (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 155152228) is (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.
What is the SMILES notation for (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The canonical SMILES for (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is CN[C@H]1CC[C@@]2(O)C3Cc4ccc(OCc5ccccc5)c5c4[C@@]2(CCN3CC2(O)CC2)[C@H]1O5.
What is the InChIKey of (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The InChIKey is PBJSRYADQFXZKC-PRQWLKPKSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-29-20-9-10-28(32)22-15-19-7-8-21(33-16-18-5-3-2-4-6-18)24-23(19)27(28,25(20)34-24)13-14-30(22)17-26(31)11-12-26/h2-8,20,22,25,29,31-32H,9-17H2,1H3/t20-,22?,25-,27-,28+/m0/s1.
What are the key properties of (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
(4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 462.59 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 155152228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).