7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one

C22H28N6O4S2 — CID 75953845

About 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one

7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one (PubChem CID 75953845) has the molecular formula C22H28N6O4S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one.

Molecular Properties

• Compound Name: 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
• PubChem CID: 75953845
• Molecular Formula: C22H28N6O4S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.16
• IUPAC Name: 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
• SMILES: CNC1CN(c2ccc3c(=O)c(S(=O)(=O)N4CCCCC4)cn(-c4nccs4)c3n2)CC1OC
• InChI: InChI=1S/C22H28N6O4S2/c1-23-16-12-26(13-17(16)32-2)19-7-6-15-20(29)18(34(30,31)27-9-4-3-5-10-27)14-28(21(15)25-19)22-24-8-11-33-22/h6-8,11,14,16-17,23H,3-5,9-10,12-13H2,1-2H3
• InChIKey: ORBKEUDOOUXGAN-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one?

The IUPAC name of 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one (CID 75953845) is 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one.

What is the SMILES notation for 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one?

The canonical SMILES for 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one is CNC1CN(c2ccc3c(=O)c(S(=O)(=O)N4CCCCC4)cn(-c4nccs4)c3n2)CC1OC.

What is the InChIKey of 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one?

The InChIKey is ORBKEUDOOUXGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S2/c1-23-16-12-26(13-17(16)32-2)19-7-6-15-20(29)18(34(30,31)27-9-4-3-5-10-27)14-28(21(15)25-19)22-24-8-11-33-22/h6-8,11,14,16-17,23H,3-5,9-10,12-13H2,1-2H3.

What are the key properties of 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one?

7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one has a molecular weight of 504.64 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-3-piperidin-1-ylsulfonyl-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 75953845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).