6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid

C21H27N3O3 — CID 10737839

IUPAC6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(N2CCCC(C)(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H27N3O3/c1-12-17-14(19(25)15(20(26)27)10-24(17)13-5-6-13)9-16(22)18(12)23-8-4-7-21(2,3)11-23/h9-10,13H,4-8,11,22H2,1-3H3,(H,26,27)
InChIKeyURJSPSRMSASQSN-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.55
Rot. Bonds3

About 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid

6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 10737839) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID10737839
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(N2CCCC(C)(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H27N3O3/c1-12-17-14(19(25)15(20(26)27)10-24(17)13-5-6-13)9-16(22)18(12)23-8-4-7-21(2,3)11-23/h9-10,13H,4-8,11,22H2,1-3H3,(H,26,27)
InChIKeyURJSPSRMSASQSN-UHFFFAOYSA-N
XLogP3.55
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 10737839) is 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCCC(C)(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is URJSPSRMSASQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-12-17-14(19(25)15(20(26)27)10-24(17)13-5-6-13)9-16(22)18(12)23-8-4-7-21(2,3)11-23/h9-10,13H,4-8,11,22H2,1-3H3,(H,26,27).
What are the key properties of 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid?
6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-7-(3,3-dimethylpiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10737839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).