4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C23H30N2O4 — CID 123371173

IUPAC4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESCNC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC=C(C)C)CCC314
InChIInChI=1S/C23H30N2O4/c1-13(2)7-10-25-11-9-22-18-14-4-5-15(21(27)24-3)19(18)29-20(22)16(26)6-8-23(22,28)17(25)12-14/h4-5,7,16-17,20,26,28H,6,8-12H2,1-3H3,(H,24,27)
InChIKeyOZQLQDCEHRZVAS-UHFFFAOYSA-N
MW398.50 g/mol
LogP1.53
Rot. Bonds3

About 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 123371173) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
PubChem CID123371173
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESCNC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC=C(C)C)CCC314
InChIInChI=1S/C23H30N2O4/c1-13(2)7-10-25-11-9-22-18-14-4-5-15(21(27)24-3)19(18)29-20(22)16(26)6-8-23(22,28)17(25)12-14/h4-5,7,16-17,20,26,28H,6,8-12H2,1-3H3,(H,24,27)
InChIKeyOZQLQDCEHRZVAS-UHFFFAOYSA-N
XLogP1.53
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide with MolForge

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Related Compounds

(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
3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054725
(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
(4R,4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 155933339
(4'R,12'bS)-4'a-hydroxy-3'-(3-methylbut-2-enyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carboxamide
CID 56599095
(2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124545050
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858

Frequently Asked Questions

What is the IUPAC name of 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The IUPAC name of 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 123371173) is 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.
What is the SMILES notation for 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The canonical SMILES for 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is CNC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC=C(C)C)CCC314.
What is the InChIKey of 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The InChIKey is OZQLQDCEHRZVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-13(2)7-10-25-11-9-22-18-14-4-5-15(21(27)24-3)19(18)29-20(22)16(26)6-8-23(22,28)17(25)12-14/h4-5,7,16-17,20,26,28H,6,8-12H2,1-3H3,(H,24,27).
What are the key properties of 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,7-dihydroxy-N-methyl-3-(3-methylbut-2-enyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 123371173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).