N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide

C23H30N2O3 — CID 58615151

IUPACN-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
SMILESCC(=O)N[C@@]12CC[C@H](C)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C23H30N2O3/c1-13-7-8-23(24-14(2)26)18-11-16-5-6-17(27)20-19(16)22(23,21(13)28-20)9-10-25(18)12-15-3-4-15/h5-6,13,15,18,21,27H,3-4,7-12H2,1-2H3,(H,24,26)/t13-,18+,21?,22-,23+/m0/s1
InChIKeyCWHFRYJWEWTDBI-VRWWZBMUSA-N
MW382.50 g/mol
LogP2.74
Rot. Bonds3

About N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide

N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide (PubChem CID 58615151) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
PubChem CID58615151
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
SMILESCC(=O)N[C@@]12CC[C@H](C)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C23H30N2O3/c1-13-7-8-23(24-14(2)26)18-11-16-5-6-17(27)20-19(16)22(23,21(13)28-20)9-10-25(18)12-15-3-4-15/h5-6,13,15,18,21,27H,3-4,7-12H2,1-2H3,(H,24,26)/t13-,18+,21?,22-,23+/m0/s1
InChIKeyCWHFRYJWEWTDBI-VRWWZBMUSA-N
XLogP2.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide with MolForge

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Related Compounds

N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 58615154
tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate
CID 58615233
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 68867379
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-4a-(methylamino)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70691646
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
(4R,4aS,5S,7S,7aR,12bS)-3-(cyclopropylmethyl)-5-methyl-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70220982
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 10172973

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide?
The IUPAC name of N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide (CID 58615151) is N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide.
What is the SMILES notation for N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide?
The canonical SMILES for N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide is CC(=O)N[C@@]12CC[C@H](C)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide?
The InChIKey is CWHFRYJWEWTDBI-VRWWZBMUSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-13-7-8-23(24-14(2)26)18-11-16-5-6-17(27)20-19(16)22(23,21(13)28-20)9-10-25(18)12-15-3-4-15/h5-6,13,15,18,21,27H,3-4,7-12H2,1-2H3,(H,24,26)/t13-,18+,21?,22-,23+/m0/s1.
What are the key properties of N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide?
N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide has a molecular weight of 382.50 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide is sourced from PubChem (CID 58615151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).