(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C25H30N2O5 — CID 90979804

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1C(C(=O)N2CCCC2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C25H30N2O5/c28-17-6-5-15-11-18-25(31)12-16(23(30)26-8-1-2-9-26)20(29)22-24(25,19(15)21(17)32-22)7-10-27(18)13-14-3-4-14/h5-6,14,16,18,22,28,31H,1-4,7-13H2/t16?,18-,22+,24+,25-/m1/s1
InChIKeyGNVUSVJDTFGETE-ZYAAFAJCSA-N
MW438.52 g/mol
LogP1.37
Rot. Bonds3

About (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 90979804) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID90979804
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1C(C(=O)N2CCCC2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C25H30N2O5/c28-17-6-5-15-11-18-25(31)12-16(23(30)26-8-1-2-9-26)20(29)22-24(25,19(15)21(17)32-22)7-10-27(18)13-14-3-4-14/h5-6,14,16,18,22,28,31H,1-4,7-13H2/t16?,18-,22+,24+,25-/m1/s1
InChIKeyGNVUSVJDTFGETE-ZYAAFAJCSA-N
XLogP1.37
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

ethyl 1-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]piperidine-4-carboxylate
CID 91362789
(4R,4aS,7aR,12bS)-N-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91346215
(4aS,6S,7aR,12bS)-6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10025764
6-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 56660736
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS,7aR,12bS)-N-(4-chlorophenyl)sulfonyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91568031
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91512718
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-(2-fluorophenyl)sulfonyl-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91279188
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111476

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 90979804) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is O=C1C(C(=O)N2CCCC2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is GNVUSVJDTFGETE-ZYAAFAJCSA-N. The full InChI is InChI=1S/C25H30N2O5/c28-17-6-5-15-11-18-25(31)12-16(23(30)26-8-1-2-9-26)20(29)22-24(25,19(15)21(17)32-22)7-10-27(18)13-14-3-4-14/h5-6,14,16,18,22,28,31H,1-4,7-13H2/t16?,18-,22+,24+,25-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 438.52 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(pyrrolidine-1-carbonyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 90979804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).