[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride

C37H39ClN2O5 — CID 25260397

IUPAC[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)Cc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C37H38N2O5.ClH/c40-29-15-14-27-22-30-37(44-32(42)21-25-9-5-2-6-10-25)18-17-28(38-31(41)16-13-24-7-3-1-4-8-24)35-36(37,33(27)34(29)43-35)19-20-39(30)23-26-11-12-26;/h1-10,13-16,26,28,30,35,40H,11-12,17-23H2,(H,38,41);1H/b16-13+;/t28-,30-,35+,36+,37-;/m1./s1
InChIKeyGYMGMMGACJHWIR-PRMNTYJSSA-N
MW627.18 g/mol
LogP5.37
Rot. Bonds8

About [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride

[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride (PubChem CID 25260397) has the molecular formula C37H39ClN2O5 and a molecular weight of 627.18 g/mol. Its IUPAC name is [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride
PubChem CID25260397
Molecular FormulaC37H39ClN2O5
Molecular Weight627.18 g/mol
Exact Mass626.25
IUPAC Name[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)Cc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C37H38N2O5.ClH/c40-29-15-14-27-22-30-37(44-32(42)21-25-9-5-2-6-10-25)18-17-28(38-31(41)16-13-24-7-3-1-4-8-24)35-36(37,33(27)34(29)43-35)19-20-39(30)23-26-11-12-26;/h1-10,13-16,26,28,30,35,40H,11-12,17-23H2,(H,38,41);1H/b16-13+;/t28-,30-,35+,36+,37-;/m1./s1
InChIKeyGYMGMMGACJHWIR-PRMNTYJSSA-N
XLogP5.37
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.18
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride with MolForge

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Related Compounds

(E)-N-[(4S,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-(furan-3-yl)prop-2-enamide
CID 59934151
methyl 4-[[(4aR,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]-4-oxobut-2-enoate;hydrochloride
CID 146159617
(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
methyl (E)-4-[[(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]-4-oxobut-2-enoate
CID 6540720
methyl (E)-4-[[(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]amino]-4-oxobut-2-enoate
CID 10343946
methyl (E)-4-[[(7S,7aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6439645
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257198
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]furan-2-carboxamide;hydrochloride
CID 166630279
(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]-N-methyl-3-phenylprop-2-enamide
CID 12072792
(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
4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
CID 69122461
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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride?
The IUPAC name of [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride (CID 25260397) is [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride.
What is the SMILES notation for [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride?
The canonical SMILES for [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride is Cl.O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)Cc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride?
The InChIKey is GYMGMMGACJHWIR-PRMNTYJSSA-N. The full InChI is InChI=1S/C37H38N2O5.ClH/c40-29-15-14-27-22-30-37(44-32(42)21-25-9-5-2-6-10-25)18-17-28(38-31(41)16-13-24-7-3-1-4-8-24)35-36(37,33(27)34(29)43-35)19-20-39(30)23-26-11-12-26;/h1-10,13-16,26,28,30,35,40H,11-12,17-23H2,(H,38,41);1H/b16-13+;/t28-,30-,35+,36+,37-;/m1./s1.
What are the key properties of [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride?
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride has a molecular weight of 627.18 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-[[(E)-3-phenylprop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 2-phenylacetate;hydrochloride is sourced from PubChem (CID 25260397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).