[(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

C35H42N2O4 — CID 70219591

IUPAC[(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
SMILESCC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@H](N(CC(C)C)C(=O)C=Cc5ccccc5)[C@H](O2)[C@]34CCN1CC1CC1
InChIInChI=1S/C35H42N2O4/c1-22(2)20-37(32(39)16-11-24-7-5-4-6-8-24)28-13-12-27-29-19-26-30(40-23(3)38)14-15-31-33(26)35(27,34(28)41-31)17-18-36(29)21-25-9-10-25/h4-8,11,14-16,22,25,27-29,34H,9-10,12-13,17-21H2,1-3H3/t27-,28-,29+,34-,35-/m0/s1
InChIKeyKFQOJRRTDUUKAW-AAPWRWHYSA-N
MW554.73 g/mol
LogP5.63
Rot. Bonds8

About [(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

[(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 (PubChem CID 70219591) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70219591
Molecular FormulaC35H42N2O4
Molecular Weight554.73 g/mol
Exact Mass554.31
IUPAC Name[(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
SMILESCC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@H](N(CC(C)C)C(=O)C=Cc5ccccc5)[C@H](O2)[C@]34CCN1CC1CC1
InChIInChI=1S/C35H42N2O4/c1-22(2)20-37(32(39)16-11-24-7-5-4-6-8-24)28-13-12-27-29-19-26-30(40-23(3)38)14-15-31-33(26)35(27,34(28)41-31)17-18-36(29)21-25-9-10-25/h4-8,11,14-16,22,25,27-29,34H,9-10,12-13,17-21H2,1-3H3/t27-,28-,29+,34-,35-/m0/s1
InChIKeyKFQOJRRTDUUKAW-AAPWRWHYSA-N
XLogP5.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 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,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
[(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
[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(2-methylpropyl)amino]-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70217908
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639204
[(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
[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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 70221322
[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70221045
[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
[(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639208
[(4R,4aR,7S,7aR,12bS)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-(2-methylpropyl)amino]-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884739
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-prop-2-enyl-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 70220323

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@H](N(CC(C)C)C(=O)C=Cc5ccccc5)[C@H](O2)[C@]34CCN1CC1CC1.
What is the InChIKey of [(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?
The InChIKey is KFQOJRRTDUUKAW-AAPWRWHYSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-22(2)20-37(32(39)16-11-24-7-5-4-6-8-24)28-13-12-27-29-19-26-30(40-23(3)38)14-15-31-33(26)35(27,34(28)41-31)17-18-36(29)21-25-9-10-25/h4-8,11,14-16,22,25,27-29,34H,9-10,12-13,17-21H2,1-3H3/t27-,28-,29+,34-,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 554.73 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70219591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).