4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C31H31N3O5 — CID 123330893

IUPAC4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESCN1CCC23c4c5ccc(C(=O)NCCc6ccc(-c7cc[nH]c(=O)c7)cc6)c4OC2C(=O)CCC3(O)C1C5
InChIInChI=1S/C31H31N3O5/c1-34-15-12-30-26-21-6-7-22(27(26)39-28(30)23(35)8-11-31(30,38)24(34)16-21)29(37)33-13-9-18-2-4-19(5-3-18)20-10-14-32-25(36)17-20/h2-7,10,14,17,24,28,38H,8-9,11-13,15-16H2,1H3,(H,32,36)(H,33,37)
InChIKeyQJFRQNNLIVEYGK-UHFFFAOYSA-N
MW525.61 g/mol
LogP2.37
Rot. Bonds5

About 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 123330893) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
PubChem CID123330893
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESCN1CCC23c4c5ccc(C(=O)NCCc6ccc(-c7cc[nH]c(=O)c7)cc6)c4OC2C(=O)CCC3(O)C1C5
InChIInChI=1S/C31H31N3O5/c1-34-15-12-30-26-21-6-7-22(27(26)39-28(30)23(35)8-11-31(30,38)24(34)16-21)29(37)33-13-9-18-2-4-19(5-3-18)20-10-14-32-25(36)17-20/h2-7,10,14,17,24,28,38H,8-9,11-13,15-16H2,1H3,(H,32,36)(H,33,37)
InChIKeyQJFRQNNLIVEYGK-UHFFFAOYSA-N
XLogP2.37
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide with MolForge

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Related Compounds

(4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 71150012
(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(3-oxocyclohexa-1,5-dien-1-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 122492495
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70930233
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(4R,4aS,7aR,12bS)-9-fluoro-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46852831
(4R,4aS,12bS)-9-bromo-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57136566

Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The IUPAC name of 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 123330893) is 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.
What is the SMILES notation for 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The canonical SMILES for 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is CN1CCC23c4c5ccc(C(=O)NCCc6ccc(-c7cc[nH]c(=O)c7)cc6)c4OC2C(=O)CCC3(O)C1C5.
What is the InChIKey of 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The InChIKey is QJFRQNNLIVEYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-34-15-12-30-26-21-6-7-22(27(26)39-28(30)23(35)8-11-31(30,38)24(34)16-21)29(37)33-13-9-18-2-4-19(5-3-18)20-10-14-32-25(36)17-20/h2-7,10,14,17,24,28,38H,8-9,11-13,15-16H2,1H3,(H,32,36)(H,33,37).
What are the key properties of 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 123330893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).