2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline

C19H24N4O2S — CID 4884952

IUPAC2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCc4ccccc4C3)nc2)CC1
InChIInChI=1S/C19H24N4O2S/c1-21-10-12-23(13-11-21)26(24,25)18-6-7-19(20-14-18)22-9-8-16-4-2-3-5-17(16)15-22/h2-7,14H,8-13,15H2,1H3
InChIKeyXEYMQGAKQWAHKV-UHFFFAOYSA-N
MW372.49 g/mol
LogP1.58
Rot. Bonds3

About 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline

2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 4884952) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
PubChem CID4884952
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCc4ccccc4C3)nc2)CC1
InChIInChI=1S/C19H24N4O2S/c1-21-10-12-23(13-11-21)26(24,25)18-6-7-19(20-14-18)22-9-8-16-4-2-3-5-17(16)15-22/h2-7,14H,8-13,15H2,1H3
InChIKeyXEYMQGAKQWAHKV-UHFFFAOYSA-N
XLogP1.58
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline (CID 4884952) is 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline is CN1CCN(S(=O)(=O)c2ccc(N3CCc4ccccc4C3)nc2)CC1.
What is the InChIKey of 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XEYMQGAKQWAHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-21-10-12-23(13-11-21)26(24,25)18-6-7-19(20-14-18)22-9-8-16-4-2-3-5-17(16)15-22/h2-7,14H,8-13,15H2,1H3.
What are the key properties of 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline?
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 372.49 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 4884952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).