6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C22H29N5O3S — CID 164627886

IUPAC6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccn2)C3)CC1
InChIInChI=1S/C22H29N5O3S/c1-18(28)25-11-13-26(14-12-25)22-7-6-20-16-27(10-8-19(20)15-22)31(29,30)24(2)17-21-5-3-4-9-23-21/h3-7,9,15H,8,10-14,16-17H2,1-2H3
InChIKeyVVYMMYKEXATFBA-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.49
Rot. Bonds5

About 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 164627886) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID164627886
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccn2)C3)CC1
InChIInChI=1S/C22H29N5O3S/c1-18(28)25-11-13-26(14-12-25)22-7-6-20-16-27(10-8-19(20)15-22)31(29,30)24(2)17-21-5-3-4-9-23-21/h3-7,9,15H,8,10-14,16-17H2,1-2H3
InChIKeyVVYMMYKEXATFBA-UHFFFAOYSA-N
XLogP1.49
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 164627886) is 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccn2)C3)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is VVYMMYKEXATFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-18(28)25-11-13-26(14-12-25)22-7-6-20-16-27(10-8-19(20)15-22)31(29,30)24(2)17-21-5-3-4-9-23-21/h3-7,9,15H,8,10-14,16-17H2,1-2H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 443.57 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 164627886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).