(4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C29H35NO4 — CID 91323458

IUPAC(4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCCCN1CC[C@]23c4c5ccc(OC(C)C(OC)c6ccccc6)c4OC2C(=O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C29H35NO4/c1-4-15-30-16-14-29-21-11-12-23(31)28(29)34-27-24(13-10-20(25(27)29)17-22(21)30)33-18(2)26(32-3)19-8-6-5-7-9-19/h5-10,13,18,21-22,26,28H,4,11-12,14-17H2,1-3H3/t18?,21-,22+,26?,28?,29-/m0/s1
InChIKeyDPFNCIVUHDHHAD-CAGVOHQWSA-N
MW461.60 g/mol
LogP4.86
Rot. Bonds7

About (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 91323458) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID91323458
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCCCN1CC[C@]23c4c5ccc(OC(C)C(OC)c6ccccc6)c4OC2C(=O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C29H35NO4/c1-4-15-30-16-14-29-21-11-12-23(31)28(29)34-27-24(13-10-20(25(27)29)17-22(21)30)33-18(2)26(32-3)19-8-6-5-7-9-19/h5-10,13,18,21-22,26,28H,4,11-12,14-17H2,1-3H3/t18?,21-,22+,26?,28?,29-/m0/s1
InChIKeyDPFNCIVUHDHHAD-CAGVOHQWSA-N
XLogP4.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-2-amino-3-methylpentanoic acid
CID 131726793
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161270394
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-aminopentanedioic acid
CID 131726789
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropyl carbonate
CID 58112625

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 91323458) is (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CCCN1CC[C@]23c4c5ccc(OC(C)C(OC)c6ccccc6)c4OC2C(=O)CC[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is DPFNCIVUHDHHAD-CAGVOHQWSA-N. The full InChI is InChI=1S/C29H35NO4/c1-4-15-30-16-14-29-21-11-12-23(31)28(29)34-27-24(13-10-20(25(27)29)17-22(21)30)33-18(2)26(32-3)19-8-6-5-7-9-19/h5-10,13,18,21-22,26,28H,4,11-12,14-17H2,1-3H3/t18?,21-,22+,26?,28?,29-/m0/s1.
What are the key properties of (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 461.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,12bS)-9-(1-methoxy-1-phenylpropan-2-yl)oxy-3-propyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 91323458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).