7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid

C25H24N4O7 — CID 25198808

IUPAC7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C25H24N4O7/c30-24-17-10-21(29(33)34)20(11-19(17)28(16-2-3-16)13-18(24)25(31)32)27-7-5-26(6-8-27)12-15-1-4-22-23(9-15)36-14-35-22/h1,4,9-11,13,16H,2-3,5-8,12,14H2,(H,31,32)
InChIKeyRALMGMLFWXPFKV-UHFFFAOYSA-N
MW492.49 g/mol
LogP2.99
Rot. Bonds6

About 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 25198808) has the molecular formula C25H24N4O7 and a molecular weight of 492.49 g/mol. Its IUPAC name is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID25198808
Molecular FormulaC25H24N4O7
Molecular Weight492.49 g/mol
Exact Mass492.16
IUPAC Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C25H24N4O7/c30-24-17-10-21(29(33)34)20(11-19(17)28(16-2-3-16)13-18(24)25(31)32)27-7-5-26(6-8-27)12-15-1-4-22-23(9-15)36-14-35-22/h1,4,9-11,13,16H,2-3,5-8,12,14H2,(H,31,32)
InChIKeyRALMGMLFWXPFKV-UHFFFAOYSA-N
XLogP2.99
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 25198808) is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RALMGMLFWXPFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O7/c30-24-17-10-21(29(33)34)20(11-19(17)28(16-2-3-16)13-18(24)25(31)32)27-7-5-26(6-8-27)12-15-1-4-22-23(9-15)36-14-35-22/h1,4,9-11,13,16H,2-3,5-8,12,14H2,(H,31,32).
What are the key properties of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 492.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25198808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).