7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid

C18H17N5O5 — CID 19776611

IUPAC7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1c(N2CCC(N)C2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C18H17N5O5/c19-6-12-15-11(17(24)13(18(25)26)8-22(15)10-1-2-10)5-14(23(27)28)16(12)21-4-3-9(20)7-21/h5,8-10H,1-4,7,20H2,(H,25,26)
InChIKeyPYIFNYNYIAXUEL-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.35
Rot. Bonds4

About 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid

7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 19776611) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID19776611
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1c(N2CCC(N)C2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C18H17N5O5/c19-6-12-15-11(17(24)13(18(25)26)8-22(15)10-1-2-10)5-14(23(27)28)16(12)21-4-3-9(20)7-21/h5,8-10H,1-4,7,20H2,(H,25,26)
InChIKeyPYIFNYNYIAXUEL-UHFFFAOYSA-N
XLogP1.35
TPSA155.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11257968
1-cyclopropyl-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 11794531
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
CID 10690991
6-chloro-8-cyano-1-cyclopropyl-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 19776628
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 23131133
8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143167277
8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67565236
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
8-cyano-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 19776635
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 19776611) is 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid is N#Cc1c(N2CCC(N)C2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PYIFNYNYIAXUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c19-6-12-15-11(17(24)13(18(25)26)8-22(15)10-1-2-10)5-14(23(27)28)16(12)21-4-3-9(20)7-21/h5,8-10H,1-4,7,20H2,(H,25,26).
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 383.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-8-cyano-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19776611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).