7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one

C23H26ClN5O2S — CID 24888264

About 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one

7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one (PubChem CID 24888264) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one
• PubChem CID: 24888264
• Molecular Formula: C23H26ClN5O2S
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.15
• IUPAC Name: 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one
• SMILES: Cn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@H](CNCc4cc5c(cn4)OCS5)C3)c21
• InChI: InChI=1S/C23H26ClN5O2S/c1-28-22(30)3-2-19-23(28)17(18(24)11-27-19)5-7-29-6-4-15(13-29)9-25-10-16-8-21-20(12-26-16)31-14-32-21/h2-3,8,11-12,15,25H,4-7,9-10,13-14H2,1H3/t15-/m1/s1
• InChIKey: HYJNICNJDBKJAN-OAHLLOKOSA-N
• XLogP: 3.08
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one?

The IUPAC name of 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one (CID 24888264) is 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one.

What is the SMILES notation for 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one?

The canonical SMILES for 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one is Cn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@H](CNCc4cc5c(cn4)OCS5)C3)c21.

What is the InChIKey of 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one?

The InChIKey is HYJNICNJDBKJAN-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-28-22(30)3-2-19-23(28)17(18(24)11-27-19)5-7-29-6-4-15(13-29)9-25-10-16-8-21-20(12-26-16)31-14-32-21/h2-3,8,11-12,15,25H,4-7,9-10,13-14H2,1H3/t15-/m1/s1.

What are the key properties of 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one?

7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one has a molecular weight of 472.01 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-methyl-8-[2-[(3R)-3-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]ethyl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 24888264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).