6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid

C27H22Cl2N6O4 — CID 156848794

About 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848794) has the molecular formula C27H22Cl2N6O4 and a molecular weight of 565.42 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848794
• Molecular Formula: C27H22Cl2N6O4
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.11
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1nc2cc(-n3cc(C(=O)O)c(=O)c4cc(Cl)c(N5CCC[C@@H]5COc5ncccc5Cl)cc43)ncc2[nH]1
• InChI: InChI=1S/C27H22Cl2N6O4/c1-14-32-20-9-24(31-11-21(20)33-14)35-12-17(27(37)38)25(36)16-8-19(29)23(10-22(16)35)34-7-3-4-15(34)13-39-26-18(28)5-2-6-30-26/h2,5-6,8-12,15H,3-4,7,13H2,1H3,(H,32,33)(H,37,38)/t15-/m1/s1
• InChIKey: YVRCTWBDVKYHEQ-OAHLLOKOSA-N
• XLogP: 5.02
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid (CID 156848794) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid is Cc1nc2cc(-n3cc(C(=O)O)c(=O)c4cc(Cl)c(N5CCC[C@@H]5COc5ncccc5Cl)cc43)ncc2[nH]1.

What is the InChIKey of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YVRCTWBDVKYHEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H22Cl2N6O4/c1-14-32-20-9-24(31-11-21(20)33-14)35-12-17(27(37)38)25(36)16-8-19(29)23(10-22(16)35)34-7-3-4-15(34)13-39-26-18(28)5-2-6-30-26/h2,5-6,8-12,15H,3-4,7,13H2,1H3,(H,32,33)(H,37,38)/t15-/m1/s1.

What are the key properties of 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 565.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(2-methyl-3H-imidazo[4,5-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).