2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H26N2O4 — CID 175657854

IUPAC2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)C[C@H]1CN(C(C)=O)C[C@@H]1OC)CC2
InChIInChI=1S/C19H26N2O4/c1-13(22)21-11-16(18(12-21)25-3)9-19(23)20-7-6-14-4-5-17(24-2)8-15(14)10-20/h4-5,8,16,18H,6-7,9-12H2,1-3H3/t16-,18-/m0/s1
InChIKeyUFWFKLRHUNNQSU-WMZOPIPTSA-N
MW346.43 g/mol
LogP1.46
Rot. Bonds4

About 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 175657854) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID175657854
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)C[C@H]1CN(C(C)=O)C[C@@H]1OC)CC2
InChIInChI=1S/C19H26N2O4/c1-13(22)21-11-16(18(12-21)25-3)9-19(23)20-7-6-14-4-5-17(24-2)8-15(14)10-20/h4-5,8,16,18H,6-7,9-12H2,1-3H3/t16-,18-/m0/s1
InChIKeyUFWFKLRHUNNQSU-WMZOPIPTSA-N
XLogP1.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 175657854) is 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc2c(c1)CN(C(=O)C[C@H]1CN(C(C)=O)C[C@@H]1OC)CC2.
What is the InChIKey of 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UFWFKLRHUNNQSU-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(22)21-11-16(18(12-21)25-3)9-19(23)20-7-6-14-4-5-17(24-2)8-15(14)10-20/h4-5,8,16,18H,6-7,9-12H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 346.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 175657854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).