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

C33H38Cl2N6O5 — CID 156847827

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

6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane (PubChem CID 156847827) has the molecular formula C33H38Cl2N6O5 and a molecular weight of 669.61 g/mol. Its IUPAC name is 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane
• PubChem CID: 156847827
• Molecular Formula: C33H38Cl2N6O5
• Molecular Weight: 669.61 g/mol
• Exact Mass: 668.23
• IUPAC Name: 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane
• SMILES: CC.COc1ccc(Cl)c(OC[C@H]2CCCN2c2cc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccc(N3CC(N(C)C)C3)nc2)n1
• InChI: InChI=1S/C31H32Cl2N6O5.C2H6/c1-36(2)20-14-37(15-20)27-8-6-18(13-34-27)39-16-22(31(41)42)29(40)21-11-24(33)26(12-25(21)39)38-10-4-5-19(38)17-44-30-23(32)7-9-28(35-30)43-3;1-2/h6-9,11-13,16,19-20H,4-5,10,14-15,17H2,1-3H3,(H,41,42);1-2H3/t19-;/m1./s1
• InChIKey: NPVHWUYDVAWYPR-FSRHSHDFSA-N
• XLogP: 5.62
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane (CID 156847827) is 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane.

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

The canonical SMILES for 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane is CC.COc1ccc(Cl)c(OC[C@H]2CCCN2c2cc3c(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]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane?

The InChIKey is NPVHWUYDVAWYPR-FSRHSHDFSA-N. The full InChI is InChI=1S/C31H32Cl2N6O5.C2H6/c1-36(2)20-14-37(15-20)27-8-6-18(13-34-27)39-16-22(31(41)42)29(40)21-11-24(33)26(12-25(21)39)38-10-4-5-19(38)17-44-30-23(32)7-9-28(35-30)43-3;1-2/h6-9,11-13,16,19-20H,4-5,10,14-15,17H2,1-3H3,(H,41,42);1-2H3/t19-;/m1./s1.

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

6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane has a molecular weight of 669.61 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[(2R)-2-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid;ethane is sourced from PubChem (CID 156847827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).