[(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone

C25H31N3O4 — CID 167933838

IUPAC[(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
SMILESCOc1cc2c(cc1OC)CN(c1ncccc1C(=O)N1[C@H](CO)C[C@@H]3CCC[C@@H]31)CC2
InChIInChI=1S/C25H31N3O4/c1-31-22-12-16-8-10-27(14-18(16)13-23(22)32-2)24-20(6-4-9-26-24)25(30)28-19(15-29)11-17-5-3-7-21(17)28/h4,6,9,12-13,17,19,21,29H,3,5,7-8,10-11,14-15H2,1-2H3/t17-,19-,21-/m0/s1
InChIKeyZLEWYYPANXHTSN-CUWPLCDZSA-N
MW437.54 g/mol
LogP3.04
Rot. Bonds5

About [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone

[(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone (PubChem CID 167933838) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
PubChem CID167933838
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
SMILESCOc1cc2c(cc1OC)CN(c1ncccc1C(=O)N1[C@H](CO)C[C@@H]3CCC[C@@H]31)CC2
InChIInChI=1S/C25H31N3O4/c1-31-22-12-16-8-10-27(14-18(16)13-23(22)32-2)24-20(6-4-9-26-24)25(30)28-19(15-29)11-17-5-3-7-21(17)28/h4,6,9,12-13,17,19,21,29H,3,5,7-8,10-11,14-15H2,1-2H3/t17-,19-,21-/m0/s1
InChIKeyZLEWYYPANXHTSN-CUWPLCDZSA-N
XLogP3.04
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone (CID 167933838) is [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone is COc1cc2c(cc1OC)CN(c1ncccc1C(=O)N1[C@H](CO)C[C@@H]3CCC[C@@H]31)CC2.
What is the InChIKey of [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone?
The InChIKey is ZLEWYYPANXHTSN-CUWPLCDZSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-31-22-12-16-8-10-27(14-18(16)13-23(22)32-2)24-20(6-4-9-26-24)25(30)28-19(15-29)11-17-5-3-7-21(17)28/h4,6,9,12-13,17,19,21,29H,3,5,7-8,10-11,14-15H2,1-2H3/t17-,19-,21-/m0/s1.
What are the key properties of [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone?
[(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone has a molecular weight of 437.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 167933838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).