6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide

C28H31N7O5S2 — CID 70956609

About 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide

6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide (PubChem CID 70956609) has the molecular formula C28H31N7O5S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
• PubChem CID: 70956609
• Molecular Formula: C28H31N7O5S2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.18
• IUPAC Name: 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1
• InChI: InChI=1S/C28H31N7O5S2/c1-18-5-10-25(41-18)42(39,40)33-28(38)32-20-7-9-24(31-16-20)35-17-23(26(36)30-11-14-34-12-3-4-13-34)22-15-19(29-2)6-8-21(22)27(35)37/h5-10,15-17,29H,3-4,11-14H2,1-2H3,(H,30,36)(H2,32,33,38)
• InChIKey: HMQHRBAGSATRLB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 154.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?

The IUPAC name of 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide (CID 70956609) is 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide.

What is the SMILES notation for 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?

The canonical SMILES for 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1.

What is the InChIKey of 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?

The InChIKey is HMQHRBAGSATRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5S2/c1-18-5-10-25(41-18)42(39,40)33-28(38)32-20-7-9-24(31-16-20)35-17-23(26(36)30-11-14-34-12-3-4-13-34)22-15-19(29-2)6-8-21(22)27(35)37/h5-10,15-17,29H,3-4,11-14H2,1-2H3,(H,30,36)(H2,32,33,38).

What are the key properties of 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?

6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide has a molecular weight of 609.73 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 70956609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).