(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C19H19NO4 — CID 171716269

IUPAC(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCCCN1C=C[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C19H19NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h3-7,9,14,17,21,23H,2,8,10H2,1H3/t14-,17+,18+,19-/m1/s1
InChIKeyJPYSUBPXGDUQHZ-GRGSLBFTSA-N
MW325.36 g/mol
LogP1.42
Rot. Bonds2

About (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 171716269) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID171716269
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCCCN1C=C[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C19H19NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h3-7,9,14,17,21,23H,2,8,10H2,1H3/t14-,17+,18+,19-/m1/s1
InChIKeyJPYSUBPXGDUQHZ-GRGSLBFTSA-N
XLogP1.42
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(1R,5S,6R,14S)-5,11-dihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 130400558
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10381667
(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 100981783
4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42610384
(1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 144941786
(4R,4aS,12bS)-4a,9-dihydroxy-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162533366
(4R,7aR)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162137280
(1S,5R,13S,19R)-8-hydroxy-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-2,7,9,11-tetraen-4-one
CID 15605737
(4R,4aS,7aR,12bS)-4a,5,9-trihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 153285877
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 171716269) is (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CCCN1C=C[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is JPYSUBPXGDUQHZ-GRGSLBFTSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h3-7,9,14,17,21,23H,2,8,10H2,1H3/t14-,17+,18+,19-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 325.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 171716269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).