(2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

C21H23NO3 — CID 132546895

IUPAC(2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cccc(C[C@H]2C[C@H]3c4ccc(OC)cc4CCN3C2=O)c1
InChIInChI=1S/C21H23NO3/c1-24-17-5-3-4-14(11-17)10-16-13-20-19-7-6-18(25-2)12-15(19)8-9-22(20)21(16)23/h3-7,11-12,16,20H,8-10,13H2,1-2H3/t16-,20-/m0/s1
InChIKeyMMDGXMHVRGJXDY-JXFKEZNVSA-N
MW337.42 g/mol
LogP3.39
Rot. Bonds4

About (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

(2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 132546895) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
PubChem CID132546895
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cccc(C[C@H]2C[C@H]3c4ccc(OC)cc4CCN3C2=O)c1
InChIInChI=1S/C21H23NO3/c1-24-17-5-3-4-14(11-17)10-16-13-20-19-7-6-18(25-2)12-15(19)8-9-22(20)21(16)23/h3-7,11-12,16,20H,8-10,13H2,1-2H3/t16-,20-/m0/s1
InChIKeyMMDGXMHVRGJXDY-JXFKEZNVSA-N
XLogP3.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (CID 132546895) is (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is COc1cccc(C[C@H]2C[C@H]3c4ccc(OC)cc4CCN3C2=O)c1.
What is the InChIKey of (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is MMDGXMHVRGJXDY-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H23NO3/c1-24-17-5-3-4-14(11-17)10-16-13-20-19-7-6-18(25-2)12-15(19)8-9-22(20)21(16)23/h3-7,11-12,16,20H,8-10,13H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
(2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 337.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10bS)-8-methoxy-2-[(3-methoxyphenyl)methyl]-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 132546895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).