(4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride

C24H34ClNO4 — CID 68538993

IUPAC(4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
SMILESCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCC(C)C)[C@H]1C5.Cl
InChIInChI=1S/C24H33NO4.ClH/c1-4-11-25-12-10-23-20-16-5-6-17(26)21(20)29-22(23)18(27)7-9-24(23,19(25)14-16)28-13-8-15(2)3;/h5-6,15,19,22,26H,4,7-14H2,1-3H3;1H/t19-,22+,23+,24-;/m1./s1
InChIKeyZESAZYSJWQUXHO-QAZQOLFRSA-N
MW435.99 g/mol
LogP4.02
Rot. Bonds6

About (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride

(4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride (PubChem CID 68538993) has the molecular formula C24H34ClNO4 and a molecular weight of 435.99 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
PubChem CID68538993
Molecular FormulaC24H34ClNO4
Molecular Weight435.99 g/mol
Exact Mass435.22
IUPAC Name(4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
SMILESCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCC(C)C)[C@H]1C5.Cl
InChIInChI=1S/C24H33NO4.ClH/c1-4-11-25-12-10-23-20-16-5-6-17(26)21(20)29-22(23)18(27)7-9-24(23,19(25)14-16)28-13-8-15(2)3;/h5-6,15,19,22,26H,4,7-14H2,1-3H3;1H/t19-,22+,23+,24-;/m1./s1
InChIKeyZESAZYSJWQUXHO-QAZQOLFRSA-N
XLogP4.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.99
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride 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

(4R,4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68536042
(4R,4aS,12bS)-4a-butoxy-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539314
(4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10069397
(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,4aS,7aR,12bS)-3-ethyl-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68537497
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68537332
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(2-methylpropan-2-yl)oxy]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 129012978
(7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122630009
2-[[(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]acetic acid
CID 69030456
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 11773726
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68867403
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10362538

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride?
The IUPAC name of (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride (CID 68538993) is (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride.
What is the SMILES notation for (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride?
The canonical SMILES for (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride is CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCC(C)C)[C@H]1C5.Cl.
What is the InChIKey of (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride?
The InChIKey is ZESAZYSJWQUXHO-QAZQOLFRSA-N. The full InChI is InChI=1S/C24H33NO4.ClH/c1-4-11-25-12-10-23-20-16-5-6-17(26)21(20)29-22(23)18(27)7-9-24(23,19(25)14-16)28-13-8-15(2)3;/h5-6,15,19,22,26H,4,7-14H2,1-3H3;1H/t19-,22+,23+,24-;/m1./s1.
What are the key properties of (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride?
(4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride has a molecular weight of 435.99 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-9-hydroxy-4a-(3-methylbutoxy)-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride is sourced from PubChem (CID 68538993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).