6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid

C20H25N3O4 — CID 10619224

IUPAC6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(N2CCCC(CO)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C20H25N3O4/c1-11-17-14(19(25)15(20(26)27)9-23(17)13-4-5-13)7-16(21)18(11)22-6-2-3-12(8-22)10-24/h7,9,12-13,24H,2-6,8,10,21H2,1H3,(H,26,27)
InChIKeyYCGOWGAAIASIBF-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.13
Rot. Bonds4

About 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid

6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 10619224) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID10619224
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(N2CCCC(CO)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C20H25N3O4/c1-11-17-14(19(25)15(20(26)27)9-23(17)13-4-5-13)7-16(21)18(11)22-6-2-3-12(8-22)10-24/h7,9,12-13,24H,2-6,8,10,21H2,1H3,(H,26,27)
InChIKeyYCGOWGAAIASIBF-UHFFFAOYSA-N
XLogP2.13
TPSA108.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 10619224) is 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCCC(CO)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YCGOWGAAIASIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-11-17-14(19(25)15(20(26)27)9-23(17)13-4-5-13)7-16(21)18(11)22-6-2-3-12(8-22)10-24/h7,9,12-13,24H,2-6,8,10,21H2,1H3,(H,26,27).
What are the key properties of 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid?
6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-7-[3-(hydroxymethyl)piperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10619224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).