N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide

C22H27N3O5 — CID 161099223

IUPACN'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide
SMILESCNC(=O)CC(=O)NCN1CC[C@]23c4c5ccc(C)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C22H27N3O5/c1-12-3-4-13-9-15-22(29)6-5-14(26)20-21(22,18(13)19(12)30-20)7-8-25(15)11-24-17(28)10-16(27)23-2/h3-4,15,20,29H,5-11H2,1-2H3,(H,23,27)(H,24,28)/t15-,20?,21+,22-/m1/s1
InChIKeyJGMLEMZBDJGSIU-CRHZHNNNSA-N
MW413.47 g/mol
LogP-0.07
Rot. Bonds4

About N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide

N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide (PubChem CID 161099223) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide.

Molecular Properties

Compound NameN'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide
PubChem CID161099223
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide
SMILESCNC(=O)CC(=O)NCN1CC[C@]23c4c5ccc(C)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C22H27N3O5/c1-12-3-4-13-9-15-22(29)6-5-14(26)20-21(22,18(13)19(12)30-20)7-8-25(15)11-24-17(28)10-16(27)23-2/h3-4,15,20,29H,5-11H2,1-2H3,(H,23,27)(H,24,28)/t15-,20?,21+,22-/m1/s1
InChIKeyJGMLEMZBDJGSIU-CRHZHNNNSA-N
XLogP-0.07
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide?
The IUPAC name of N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide (CID 161099223) is N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide.
What is the SMILES notation for N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide?
The canonical SMILES for N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide is CNC(=O)CC(=O)NCN1CC[C@]23c4c5ccc(C)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide?
The InChIKey is JGMLEMZBDJGSIU-CRHZHNNNSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-12-3-4-13-9-15-22(29)6-5-14(26)20-21(22,18(13)19(12)30-20)7-8-25(15)11-24-17(28)10-16(27)23-2/h3-4,15,20,29H,5-11H2,1-2H3,(H,23,27)(H,24,28)/t15-,20?,21+,22-/m1/s1.
What are the key properties of N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide?
N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide has a molecular weight of 413.47 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide is sourced from PubChem (CID 161099223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).