(4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C19H23N3O3 — CID 131632944

IUPAC(4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NN)C=C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-6,12,14,17,21,23-24H,1,7-10,20H2/t12-,14+,17-,18-,19+/m0/s1
InChIKeyAQJDCEPLERSANS-YIBUMMLISA-N
MW341.41 g/mol
LogP0.34
Rot. Bonds3

About (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 131632944) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name(4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID131632944
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NN)C=C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-6,12,14,17,21,23-24H,1,7-10,20H2/t12-,14+,17-,18-,19+/m0/s1
InChIKeyAQJDCEPLERSANS-YIBUMMLISA-N
XLogP0.34
TPSA90.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol with MolForge

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Related Compounds

4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42610384
(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,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
N-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]formamide
CID 88947671
(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782603
(4R,4aS,7S,7aR,12bS)-3-propyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 10314511
methyl 4-[(4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)amino]-4-oxobut-2-enoate
CID 54476490
(4R,4aS,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303884
(4R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 66624200
(4aR,7aR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13303879

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 131632944) is (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NN)C=C[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is AQJDCEPLERSANS-YIBUMMLISA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-6,12,14,17,21,23-24H,1,7-10,20H2/t12-,14+,17-,18-,19+/m0/s1.
What are the key properties of (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 341.41 g/mol, XLogP of 0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7S,7aR,12bS)-7-hydrazinyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 131632944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).