N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide

C23H25N3O4 — CID 67803413

IUPACN-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@](O)(NC(=O)c2cccnc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C23H25N3O4/c1-26-10-8-22-15-6-7-23(29,25-20(28)14-3-2-9-24-12-14)21(22)30-19-17(27)5-4-13(18(19)22)11-16(15)26/h2-5,9,12,15-16,21,27,29H,6-8,10-11H2,1H3,(H,25,28)/t15-,16+,21+,22-,23+/m0/s1
InChIKeyQDMZWBLTWBLKGJ-OEEPJNJMSA-N
MW407.47 g/mol
LogP1.57
Rot. Bonds2

About N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide

N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide (PubChem CID 67803413) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide
PubChem CID67803413
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@](O)(NC(=O)c2cccnc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C23H25N3O4/c1-26-10-8-22-15-6-7-23(29,25-20(28)14-3-2-9-24-12-14)21(22)30-19-17(27)5-4-13(18(19)22)11-16(15)26/h2-5,9,12,15-16,21,27,29H,6-8,10-11H2,1H3,(H,25,28)/t15-,16+,21+,22-,23+/m0/s1
InChIKeyQDMZWBLTWBLKGJ-OEEPJNJMSA-N
XLogP1.57
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-9-phenylmethoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 69314306
[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
CID 10341286
(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxane]-9-ol;(4R,7aR,12bS)-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-9-ol
CID 161353019
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4R,4aR,7E,12bS)-7-hydroxyimino-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 177411182
(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 67605258
[(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea
CID 177386246
(4S,4aS,7S,7aS,12bR)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 154193357
[(4R,4aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
CID 57366212

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide (CID 67803413) is N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@](O)(NC(=O)c2cccnc2)CC[C@H]3[C@H]1C5.
What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide?
The InChIKey is QDMZWBLTWBLKGJ-OEEPJNJMSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-26-10-8-22-15-6-7-23(29,25-20(28)14-3-2-9-24-12-14)21(22)30-19-17(27)5-4-13(18(19)22)11-16(15)26/h2-5,9,12,15-16,21,27,29H,6-8,10-11H2,1H3,(H,25,28)/t15-,16+,21+,22-,23+/m0/s1.
What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide?
N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67803413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).