(4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

C30H35NO3 — CID 140529378

IUPAC(4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=CCO[C@@]12CCC[C@@H]3Oc4c(OCc5ccccc5)cc(C)c5c4[C@@]31CCN(C1CC1)[C@@H]2C5
InChIInChI=1S/C30H35NO3/c1-3-16-33-30-13-7-10-26-29(30)14-15-31(22-11-12-22)25(30)18-23-20(2)17-24(28(34-26)27(23)29)32-19-21-8-5-4-6-9-21/h3-6,8-9,17,22,25-26H,1,7,10-16,18-19H2,2H3/t25-,26+,29-,30-/m1/s1
InChIKeyDKTHZKKACYRIEL-QUKNIHFLSA-N
MW457.61 g/mol
LogP5.49
Rot. Bonds7

About (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 140529378) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID140529378
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name(4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=CCO[C@@]12CCC[C@@H]3Oc4c(OCc5ccccc5)cc(C)c5c4[C@@]31CCN(C1CC1)[C@@H]2C5
InChIInChI=1S/C30H35NO3/c1-3-16-33-30-13-7-10-26-29(30)14-15-31(22-11-12-22)25(30)18-23-20(2)17-24(28(34-26)27(23)29)32-19-21-8-5-4-6-9-21/h3-6,8-9,17,22,25-26H,1,7,10-16,18-19H2,2H3/t25-,26+,29-,30-/m1/s1
InChIKeyDKTHZKKACYRIEL-QUKNIHFLSA-N
XLogP5.49
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 86621731
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(aminomethyl)-6-phenylhexanamide
CID 174550089
CID 88926785
CID 88926785
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721
(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate
CID 87581718
(1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene
CID 163669059
(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
CID 144657625
(5R,10aS)-2-cyclohexyl-5-ethyl-8-phenylmethoxy-9-prop-2-enyl-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 67668834
(4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 155152228
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 140529378) is (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is C=CCO[C@@]12CCC[C@@H]3Oc4c(OCc5ccccc5)cc(C)c5c4[C@@]31CCN(C1CC1)[C@@H]2C5.
What is the InChIKey of (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is DKTHZKKACYRIEL-QUKNIHFLSA-N. The full InChI is InChI=1S/C30H35NO3/c1-3-16-33-30-13-7-10-26-29(30)14-15-31(22-11-12-22)25(30)18-23-20(2)17-24(28(34-26)27(23)29)32-19-21-8-5-4-6-9-21/h3-6,8-9,17,22,25-26H,1,7,10-16,18-19H2,2H3/t25-,26+,29-,30-/m1/s1.
What are the key properties of (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 457.61 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 140529378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).