6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

C29H29Cl2N5O5 — CID 156848626

About 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848626) has the molecular formula C29H29Cl2N5O5 and a molecular weight of 598.49 g/mol. Its IUPAC name is 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848626
• Molecular Formula: C29H29Cl2N5O5
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.15
• IUPAC Name: 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1ccnc(OC[C@H]2CC[C@@H](C)N2c2cc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccc(N(C)C)nc2)c1Cl
• InChI: InChI=1S/C29H29Cl2N5O5/c1-16-5-6-18(15-41-28-26(31)24(40-4)9-10-32-28)36(16)23-12-22-19(11-21(23)30)27(37)20(29(38)39)14-35(22)17-7-8-25(33-13-17)34(2)3/h7-14,16,18H,5-6,15H2,1-4H3,(H,38,39)/t16-,18-/m1/s1
• InChIKey: RZPGLGCGGBOJQN-SJLPKXTDSA-N
• XLogP: 5.30
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 156848626) is 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is COc1ccnc(OC[C@H]2CC[C@@H](C)N2c2cc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccc(N(C)C)nc2)c1Cl.

What is the InChIKey of 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RZPGLGCGGBOJQN-SJLPKXTDSA-N. The full InChI is InChI=1S/C29H29Cl2N5O5/c1-16-5-6-18(15-41-28-26(31)24(40-4)9-10-32-28)36(16)23-12-22-19(11-21(23)30)27(37)20(29(38)39)14-35(22)17-7-8-25(33-13-17)34(2)3/h7-14,16,18H,5-6,15H2,1-4H3,(H,38,39)/t16-,18-/m1/s1.

What are the key properties of 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 598.49 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[(2R,5R)-2-[(3-chloro-4-methoxy-2-pyridinyl)oxymethyl]-5-methylpyrrolidin-1-yl]-1-[6-(dimethylamino)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).