6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

C31H30Cl2N6O6 — CID 156848082

About 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848082) has the molecular formula C31H30Cl2N6O6 and a molecular weight of 653.52 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848082
• Molecular Formula: C31H30Cl2N6O6
• Molecular Weight: 653.52 g/mol
• Exact Mass: 652.16
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1ccc(Cl)c(OC[C@H]2CC(=O)CN2c2cc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccc(N3CC(N(C)C)C3)nc2)n1
• InChI: InChI=1S/C31H30Cl2N6O6/c1-36(2)19-12-37(13-19)27-6-4-17(11-34-27)39-15-22(31(42)43)29(41)21-9-24(33)26(10-25(21)39)38-14-20(40)8-18(38)16-45-30-23(32)5-7-28(35-30)44-3/h4-7,9-11,15,18-19H,8,12-14,16H2,1-3H3,(H,42,43)/t18-/m1/s1
• InChIKey: LVMDTBQIAZIUFJ-GOSISDBHSA-N
• XLogP: 3.77
• TPSA: 130.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.52
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 156848082) is 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is COc1ccc(Cl)c(OC[C@H]2CC(=O)CN2c2cc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccc(N3CC(N(C)C)C3)nc2)n1.

What is the InChIKey of 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LVMDTBQIAZIUFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C31H30Cl2N6O6/c1-36(2)19-12-37(13-19)27-6-4-17(11-34-27)39-15-22(31(42)43)29(41)21-9-24(33)26(10-25(21)39)38-14-20(40)8-18(38)16-45-30-23(32)5-7-28(35-30)44-3/h4-7,9-11,15,18-19H,8,12-14,16H2,1-3H3,(H,42,43)/t18-/m1/s1.

What are the key properties of 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 653.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-4-oxopyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).