7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

C31H31Cl2N7O4 — CID 156848671

About 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848671) has the molecular formula C31H31Cl2N7O4 and a molecular weight of 636.54 g/mol. Its IUPAC name is 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848671
• Molecular Formula: C31H31Cl2N7O4
• Molecular Weight: 636.54 g/mol
• Exact Mass: 635.18
• IUPAC Name: 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-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(N5C6CC6C[C@@H]5COc5nc(N)ccc5Cl)cc43)cn2)C1
• InChI: InChI=1S/C31H31Cl2N7O4/c1-37(2)19-12-38(13-19)28-6-3-17(11-35-28)39-14-21(31(42)43)29(41)20-9-23(33)26(10-25(20)39)40-18(7-16-8-24(16)40)15-44-30-22(32)4-5-27(34)36-30/h3-6,9-11,14,16,18-19,24H,7-8,12-13,15H2,1-2H3,(H2,34,36)(H,42,43)/t16?,18-,24?/m1/s1
• InChIKey: BIIMSVMJGWGCNX-COYKAVQBSA-N
• XLogP: 4.16
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 156848671) is 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-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(N5C6CC6C[C@@H]5COc5nc(N)ccc5Cl)cc43)cn2)C1.

What is the InChIKey of 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BIIMSVMJGWGCNX-COYKAVQBSA-N. The full InChI is InChI=1S/C31H31Cl2N7O4/c1-37(2)19-12-38(13-19)28-6-3-17(11-35-28)39-14-21(31(42)43)29(41)20-9-23(33)26(10-25(20)39)40-18(7-16-8-24(16)40)15-44-30-22(32)4-5-27(34)36-30/h3-6,9-11,14,16,18-19,24H,7-8,12-13,15H2,1-2H3,(H2,34,36)(H,42,43)/t16?,18-,24?/m1/s1.

What are the key properties of 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 636.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-3-[(6-amino-3-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexan-2-yl]-6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).