3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one

C22H26N6O4S — CID 139741154

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

3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one (PubChem CID 139741154) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
• PubChem CID: 139741154
• Molecular Formula: C22H26N6O4S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.17
• IUPAC Name: 3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
• SMILES: CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)N4CCC(O)C4)cn(-c4nccs4)c3n2)C[C@H]1OC
• InChI: InChI=1S/C22H26N6O4S/c1-23-16-11-27(12-17(16)32-2)18-4-3-14-19(30)15(21(31)26-7-5-13(29)9-26)10-28(20(14)25-18)22-24-6-8-33-22/h3-4,6,8,10,13,16-17,23,29H,5,7,9,11-12H2,1-2H3/t13?,16-,17-/m1/s1
• InChIKey: TWLUHVNEBICEGE-SYFTWWQRSA-N
• XLogP: 0.47
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one (CID 139741154) is 3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one.

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

The canonical SMILES for 3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one is CN[C@@H]1CN(c2ccc3c(=O)c(C(=O)N4CCC(O)C4)cn(-c4nccs4)c3n2)C[C@H]1OC.

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

The InChIKey is TWLUHVNEBICEGE-SYFTWWQRSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-23-16-11-27(12-17(16)32-2)18-4-3-14-19(30)15(21(31)26-7-5-13(29)9-26)10-28(20(14)25-18)22-24-6-8-33-22/h3-4,6,8,10,13,16-17,23,29H,5,7,9,11-12H2,1-2H3/t13?,16-,17-/m1/s1.

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

3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one has a molecular weight of 470.56 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 139741154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).