(3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one

C22H30N2O4 — CID 58111622

IUPAC(3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one
SMILESC[C@@H](NC1CCC2C3Cc4ccc(CO)c5c4[C@]2(CCN3C)C1O5)C(=O)CO
InChIInChI=1S/C22H30N2O4/c1-12(18(27)11-26)23-16-6-5-15-17-9-13-3-4-14(10-25)20-19(13)22(15,21(16)28-20)7-8-24(17)2/h3-4,12,15-17,21,23,25-26H,5-11H2,1-2H3/t12-,15?,16?,17?,21?,22-/m1/s1
InChIKeyPEVHCYJHJCXTKX-GUQMTULWSA-N
MW386.49 g/mol
LogP0.76
Rot. Bonds5

About (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one

(3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one (PubChem CID 58111622) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one.

Molecular Properties

Compound Name(3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one
PubChem CID58111622
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one
SMILESC[C@@H](NC1CCC2C3Cc4ccc(CO)c5c4[C@]2(CCN3C)C1O5)C(=O)CO
InChIInChI=1S/C22H30N2O4/c1-12(18(27)11-26)23-16-6-5-15-17-9-13-3-4-14(10-25)20-19(13)22(15,21(16)28-20)7-8-24(17)2/h3-4,12,15-17,21,23,25-26H,5-11H2,1-2H3/t12-,15?,16?,17?,21?,22-/m1/s1
InChIKeyPEVHCYJHJCXTKX-GUQMTULWSA-N
XLogP0.76
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one?
The IUPAC name of (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one (CID 58111622) is (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one.
What is the SMILES notation for (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one?
The canonical SMILES for (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one is C[C@@H](NC1CCC2C3Cc4ccc(CO)c5c4[C@]2(CCN3C)C1O5)C(=O)CO.
What is the InChIKey of (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one?
The InChIKey is PEVHCYJHJCXTKX-GUQMTULWSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-12(18(27)11-26)23-16-6-5-15-17-9-13-3-4-14(10-25)20-19(13)22(15,21(16)28-20)7-8-24(17)2/h3-4,12,15-17,21,23,25-26H,5-11H2,1-2H3/t12-,15?,16?,17?,21?,22-/m1/s1.
What are the key properties of (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one?
(3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one has a molecular weight of 386.49 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one is sourced from PubChem (CID 58111622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).