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

C32H36N2O5 — CID 131723002

IUPAC[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)C=Cc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C32H36N2O5/c1-20(35)38-25-12-11-23-18-26-32(37)15-14-24(33(2)27(36)13-10-21-6-4-3-5-7-21)30-31(32,28(23)29(25)39-30)16-17-34(26)19-22-8-9-22/h3-7,10-13,22,24,26,30,37H,8-9,14-19H2,1-2H3/t24-,26-,30+,31+,32-/m1/s1
InChIKeyCAMLLTIALUIKCM-ZPTMYRRBSA-N
MW528.65 g/mol
LogP3.72
Rot. Bonds6

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

[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 131723002) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID131723002
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)C=Cc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C32H36N2O5/c1-20(35)38-25-12-11-23-18-26-32(37)15-14-24(33(2)27(36)13-10-21-6-4-3-5-7-21)30-31(32,28(23)29(25)39-30)16-17-34(26)19-22-8-9-22/h3-7,10-13,22,24,26,30,37H,8-9,14-19H2,1-2H3/t24-,26-,30+,31+,32-/m1/s1
InChIKeyCAMLLTIALUIKCM-ZPTMYRRBSA-N
XLogP3.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.72
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,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate with MolForge

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Related Compounds

(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
(E)-N-[(4R,4aS,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-(3-methylphenyl)prop-2-enamide
CID 68969502
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-(3-ethoxyphenyl)-N-methylprop-2-enamide
CID 140676124
[(4R,4aS,12bS)-4a-hydroxy-7-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221000
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-(4-bromophenyl)-N-methylprop-2-enamide
CID 91100810
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266955
actinium;(E)-N-[(4S,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-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 59934098
(E)-N-[(4R,4aR,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)-N-methylprop-2-enamide
CID 124671146
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]-3-(4-bromo-3-fluorophenyl)-N-methylprop-2-enamide
CID 140676154
(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-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44588700
(E)-N-[(4R,4aS,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-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide
CID 68969551
methyl (E)-4-[[(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]-methylamino]-4-oxobut-2-enoate
CID 12072790

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 131723002) is [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)C=Cc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is CAMLLTIALUIKCM-ZPTMYRRBSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-20(35)38-25-12-11-23-18-26-32(37)15-14-24(33(2)27(36)13-10-21-6-4-3-5-7-21)30-31(32,28(23)29(25)39-30)16-17-34(26)19-22-8-9-22/h3-7,10-13,22,24,26,30,37H,8-9,14-19H2,1-2H3/t24-,26-,30+,31+,32-/m1/s1.
What are the key properties of [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 528.65 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 131723002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).