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

C37H50N2O4 — CID 70266919

IUPAC[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(CCCCCCc4ccccc4)C(C)C)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C37H50N2O4/c1-25(2)39(21-10-5-4-7-11-27-12-8-6-9-13-27)30-18-19-37(41)32-23-29-16-17-31(42-26(3)40)34-33(29)36(37,35(30)43-34)20-22-38(32)24-28-14-15-28/h6,8-9,12-13,16-17,25,28,30,32,35,41H,4-5,7,10-11,14-15,18-24H2,1-3H3/t30?,32-,35?,36+,37-/m1/s1
InChIKeyWJZMDVSLRSOXKS-LKAQJFARSA-N
MW586.82 g/mol
LogP6.06
Rot. Bonds12

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

[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70266919) has the molecular formula C37H50N2O4 and a molecular weight of 586.82 g/mol. Its IUPAC name is [(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)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,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID70266919
Molecular FormulaC37H50N2O4
Molecular Weight586.82 g/mol
Exact Mass586.38
IUPAC Name[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(CCCCCCc4ccccc4)C(C)C)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C37H50N2O4/c1-25(2)39(21-10-5-4-7-11-27-12-8-6-9-13-27)30-18-19-37(41)32-23-29-16-17-31(42-26(3)40)34-33(29)36(37,35(30)43-34)20-22-38(32)24-28-14-15-28/h6,8-9,12-13,16-17,25,28,30,32,35,41H,4-5,7,10-11,14-15,18-24H2,1-3H3/t30?,32-,35?,36+,37-/m1/s1
InChIKeyWJZMDVSLRSOXKS-LKAQJFARSA-N
XLogP6.06
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)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

[(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
[(4R,4aS,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266998
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[phenacyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70264816
[(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266987
[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70268506
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[4-phenylbutyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70268100
[(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70267187
(4R,4aS,7S,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70264697
[(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10301794
[(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
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57306853
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-(cyclohexylmethyl)-6-phenylhexanamide
CID 54081391

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)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,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70266919) is [(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)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,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)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,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1OC1C(N(CCCCCCc4ccccc4)C(C)C)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of [(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is WJZMDVSLRSOXKS-LKAQJFARSA-N. The full InChI is InChI=1S/C37H50N2O4/c1-25(2)39(21-10-5-4-7-11-27-12-8-6-9-13-27)30-18-19-37(41)32-23-29-16-17-31(42-26(3)40)34-33(29)36(37,35(30)43-34)20-22-38(32)24-28-14-15-28/h6,8-9,12-13,16-17,25,28,30,32,35,41H,4-5,7,10-11,14-15,18-24H2,1-3H3/t30?,32-,35?,36+,37-/m1/s1.
What are the key properties of [(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)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 586.82 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)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 70266919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).