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

C34H34Cl2N8O4 — CID 156848367

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848367) has the molecular formula C34H34Cl2N8O4 and a molecular weight of 689.60 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-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-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848367
• Molecular Formula: C34H34Cl2N8O4
• Molecular Weight: 689.60 g/mol
• Exact Mass: 688.21
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(C)C1CN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(Cl)c(N5CC(c6cnn(C)c6)C[C@@H]5COc5ncccc5Cl)cc43)cn2)C1
• InChI: InChI=1S/C34H34Cl2N8O4/c1-40(2)24-16-42(17-24)31-7-6-22(13-38-31)44-18-26(34(46)47)32(45)25-10-28(36)30(11-29(25)44)43-15-20(21-12-39-41(3)14-21)9-23(43)19-48-33-27(35)5-4-8-37-33/h4-8,10-14,18,20,23-24H,9,15-17,19H2,1-3H3,(H,46,47)/t20?,23-/m1/s1
• InChIKey: KIRVVLPFZQAJCV-GWQXNCQPSA-N
• XLogP: 4.71
• TPSA: 121.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.60
LogP ≤ 5	4.71
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-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-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-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 156848367) is 6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-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-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-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-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is CN(C)C1CN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(Cl)c(N5CC(c6cnn(C)c6)C[C@@H]5COc5ncccc5Cl)cc43)cn2)C1.

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

The InChIKey is KIRVVLPFZQAJCV-GWQXNCQPSA-N. The full InChI is InChI=1S/C34H34Cl2N8O4/c1-40(2)24-16-42(17-24)31-7-6-22(13-38-31)44-18-26(34(46)47)32(45)25-10-28(36)30(11-29(25)44)43-15-20(21-12-39-41(3)14-21)9-23(43)19-48-33-27(35)5-4-8-37-33/h4-8,10-14,18,20,23-24H,9,15-17,19H2,1-3H3,(H,46,47)/t20?,23-/m1/s1.

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

6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 689.60 g/mol, XLogP of 4.71, 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-2-pyridinyl)oxymethyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).