6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H30ClN5O3 — CID 156847853

About 6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156847853) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156847853
• Molecular Formula: C26H30ClN5O3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.20
• IUPAC Name: 6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: C[C@@H]1CC[C@H](C)N1c1cc2c(cc1Cl)c(=O)c(C(=O)O)cn2-c1ccc(N2CC(N(C)C)C2)nc1
• InChI: InChI=1S/C26H30ClN5O3/c1-15-5-6-16(2)32(15)23-10-22-19(9-21(23)27)25(33)20(26(34)35)14-31(22)17-7-8-24(28-11-17)30-12-18(13-30)29(3)4/h7-11,14-16,18H,5-6,12-13H2,1-4H3,(H,34,35)/t15-,16+
• InChIKey: ZFFSQAOBDBHYBV-IYBDPMFKSA-N
• XLogP: 3.86
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 156847853) is 6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is C[C@@H]1CC[C@H](C)N1c1cc2c(cc1Cl)c(=O)c(C(=O)O)cn2-c1ccc(N2CC(N(C)C)C2)nc1.

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

The InChIKey is ZFFSQAOBDBHYBV-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-15-5-6-16(2)32(15)23-10-22-19(9-21(23)27)25(33)20(26(34)35)14-31(22)17-7-8-24(28-11-17)30-12-18(13-30)29(3)4/h7-11,14-16,18H,5-6,12-13H2,1-4H3,(H,34,35)/t15-,16+.

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

6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 496.01 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-7-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156847853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).