[(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate

C35H42N2O5 — CID 70267455

IUPAC[(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate
SMILESCC(C)CN(C(=O)/C=C/c1ccccc1)C1CC[C@H]2[C@H]3Cc4ccc(OC(=O)CO)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C35H42N2O5/c1-22(2)19-37(30(39)15-10-23-6-4-3-5-7-23)27-13-12-26-28-18-25-11-14-29(41-31(40)21-38)33-32(25)35(26,34(27)42-33)16-17-36(28)20-24-8-9-24/h3-7,10-11,14-15,22,24,26-28,34,38H,8-9,12-13,16-21H2,1-2H3/b15-10+/t26-,27?,28+,34?,35-/m0/s1
InChIKeyWHYKQVZCQBFQBD-SFTOUZSKSA-N
MW570.73 g/mol
LogP4.60
Rot. Bonds9

About [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate

[(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate (PubChem CID 70267455) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate
PubChem CID70267455
Molecular FormulaC35H42N2O5
Molecular Weight570.73 g/mol
Exact Mass570.31
IUPAC Name[(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate
SMILESCC(C)CN(C(=O)/C=C/c1ccccc1)C1CC[C@H]2[C@H]3Cc4ccc(OC(=O)CO)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C35H42N2O5/c1-22(2)19-37(30(39)15-10-23-6-4-3-5-7-23)27-13-12-26-28-18-25-11-14-29(41-31(40)21-38)33-32(25)35(26,34(27)42-33)16-17-36(28)20-24-8-9-24/h3-7,10-11,14-15,22,24,26-28,34,38H,8-9,12-13,16-21H2,1-2H3/b15-10+/t26-,27?,28+,34?,35-/m0/s1
InChIKeyWHYKQVZCQBFQBD-SFTOUZSKSA-N
XLogP4.60
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70217859
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70219591
N-[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 57181717
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57153410
N-[(4R,4aR,12bS)-9-hydroxy-10-(2-hydroxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 57224283
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 22884456
[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57202219
N-[(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-10-(2-methoxyacetyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 57096758
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70220051
[2-[(4R,4aR,7R,7aR,12bS)-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57155273
N-[(4R,4aR,12bS)-9-hydroxy-10-(2-methoxyacetyl)-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 57017136
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57109721

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate?
The IUPAC name of [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate (CID 70267455) is [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate.
What is the SMILES notation for [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate?
The canonical SMILES for [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate is CC(C)CN(C(=O)/C=C/c1ccccc1)C1CC[C@H]2[C@H]3Cc4ccc(OC(=O)CO)c5c4[C@@]2(CCN3CC2CC2)C1O5.
What is the InChIKey of [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate?
The InChIKey is WHYKQVZCQBFQBD-SFTOUZSKSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-22(2)19-37(30(39)15-10-23-6-4-3-5-7-23)27-13-12-26-28-18-25-11-14-29(41-31(40)21-38)33-32(25)35(26,34(27)42-33)16-17-36(28)20-24-8-9-24/h3-7,10-11,14-15,22,24,26-28,34,38H,8-9,12-13,16-21H2,1-2H3/b15-10+/t26-,27?,28+,34?,35-/m0/s1.
What are the key properties of [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate?
[(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate has a molecular weight of 570.73 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-hydroxyacetate is sourced from PubChem (CID 70267455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).