[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone

C21H25N3O4S — CID 70743423

IUPAC[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
SMILESCOCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccncc1)CC2
InChIInChI=1S/C21H25N3O4S/c1-28-15-19-3-2-11-24(19)29(26,27)20-5-4-16-8-12-23(14-18(16)13-20)21(25)17-6-9-22-10-7-17/h4-7,9-10,13,19H,2-3,8,11-12,14-15H2,1H3
InChIKeyQIMRKARPIDVOSW-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.08
Rot. Bonds5

About [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone

[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone (PubChem CID 70743423) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
PubChem CID70743423
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
SMILESCOCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccncc1)CC2
InChIInChI=1S/C21H25N3O4S/c1-28-15-19-3-2-11-24(19)29(26,27)20-5-4-16-8-12-23(14-18(16)13-20)21(25)17-6-9-22-10-7-17/h4-7,9-10,13,19H,2-3,8,11-12,14-15H2,1H3
InChIKeyQIMRKARPIDVOSW-UHFFFAOYSA-N
XLogP2.08
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone (CID 70743423) is [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone is COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccncc1)CC2.
What is the InChIKey of [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The InChIKey is QIMRKARPIDVOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-28-15-19-3-2-11-24(19)29(26,27)20-5-4-16-8-12-23(14-18(16)13-20)21(25)17-6-9-22-10-7-17/h4-7,9-10,13,19H,2-3,8,11-12,14-15H2,1H3.
What are the key properties of [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone has a molecular weight of 415.52 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 70743423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).