[(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea

C18H22N4O3 — CID 177386246

IUPAC[(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2/C(=N/NC(N)=O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C18H22N4O3/c1-22-7-6-18-10-3-4-11(20-21-17(19)24)16(18)25-15-13(23)5-2-9(14(15)18)8-12(10)22/h2,5,10,12,16,23H,3-4,6-8H2,1H3,(H3,19,21,24)/b20-11+/t10-,12+,16?,18-/m0/s1
InChIKeyNRGPTVHGHLKUPQ-PMGMMPJESA-N
MW342.40 g/mol
LogP1.09
Rot. Bonds1

About [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea

[(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea (PubChem CID 177386246) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea
PubChem CID177386246
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2/C(=N/NC(N)=O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C18H22N4O3/c1-22-7-6-18-10-3-4-11(20-21-17(19)24)16(18)25-15-13(23)5-2-9(14(15)18)8-12(10)22/h2,5,10,12,16,23H,3-4,6-8H2,1H3,(H3,19,21,24)/b20-11+/t10-,12+,16?,18-/m0/s1
InChIKeyNRGPTVHGHLKUPQ-PMGMMPJESA-N
XLogP1.09
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea with MolForge

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Related Compounds

(4R,4aR,7E,12bS)-7-hydroxyimino-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 177411182
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;propane-1,2-diol
CID 158618796
3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054756
(4R,4aR,7aR,12bS)-9-hydroxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13020741
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 73334899
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
CID 67938387
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea?
The IUPAC name of [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea (CID 177386246) is [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea.
What is the SMILES notation for [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea?
The canonical SMILES for [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea is CN1CC[C@]23c4c5ccc(O)c4OC2/C(=N/NC(N)=O)CC[C@H]3[C@H]1C5.
What is the InChIKey of [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea?
The InChIKey is NRGPTVHGHLKUPQ-PMGMMPJESA-N. The full InChI is InChI=1S/C18H22N4O3/c1-22-7-6-18-10-3-4-11(20-21-17(19)24)16(18)25-15-13(23)5-2-9(14(15)18)8-12(10)22/h2,5,10,12,16,23H,3-4,6-8H2,1H3,(H3,19,21,24)/b20-11+/t10-,12+,16?,18-/m0/s1.
What are the key properties of [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea?
[(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea has a molecular weight of 342.40 g/mol, XLogP of 1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea is sourced from PubChem (CID 177386246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).