4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide

C25H28N6O3S — CID 170563373

IUPAC4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide
SMILESCc1cn(S(=O)(=O)C2CCN(C)CC2)cc1C(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C25H28N6O3S/c1-17-14-31(35(33,34)22-6-8-29(2)9-7-22)16-23(17)25(32)28-24-11-20-10-18(4-5-19(20)12-26-24)21-13-27-30(3)15-21/h4-5,10-16,22H,6-9H2,1-3H3,(H,26,28,32)
InChIKeyXHMHSEYKEHSQKJ-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.27
Rot. Bonds5

About 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide

4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide (PubChem CID 170563373) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide
PubChem CID170563373
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide
SMILESCc1cn(S(=O)(=O)C2CCN(C)CC2)cc1C(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C25H28N6O3S/c1-17-14-31(35(33,34)22-6-8-29(2)9-7-22)16-23(17)25(32)28-24-11-20-10-18(4-5-19(20)12-26-24)21-13-27-30(3)15-21/h4-5,10-16,22H,6-9H2,1-3H3,(H,26,28,32)
InChIKeyXHMHSEYKEHSQKJ-UHFFFAOYSA-N
XLogP3.27
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide (CID 170563373) is 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide is Cc1cn(S(=O)(=O)C2CCN(C)CC2)cc1C(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1.
What is the InChIKey of 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide?
The InChIKey is XHMHSEYKEHSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-17-14-31(35(33,34)22-6-8-29(2)9-7-22)16-23(17)25(32)28-24-11-20-10-18(4-5-19(20)12-26-24)21-13-27-30(3)15-21/h4-5,10-16,22H,6-9H2,1-3H3,(H,26,28,32).
What are the key properties of 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide?
4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 170563373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).