1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C34H40N6O5 — CID 10145624

About 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10145624) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10145624
• Molecular Formula: C34H40N6O5
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.31
• IUPAC Name: 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc5c(=O)c(C(=O)O)cn(C6CC6)c5c4)CC3)c(=O)[nH]2)ccc1C
• InChI: InChI=1S/C34H40N6O5/c1-3-23-18-24(7-6-22(23)2)35-30-20-31(41)39(34(45)36-30)13-5-4-12-37-14-16-38(17-15-37)26-10-11-27-29(19-26)40(25-8-9-25)21-28(32(27)42)33(43)44/h6-7,10-11,18-21,25,35H,3-5,8-9,12-17H2,1-2H3,(H,36,45)(H,43,44)
• InChIKey: FVRJICZSAASHOD-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 132.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 10145624) is 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc5c(=O)c(C(=O)O)cn(C6CC6)c5c4)CC3)c(=O)[nH]2)ccc1C.

What is the InChIKey of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FVRJICZSAASHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5/c1-3-23-18-24(7-6-22(23)2)35-30-20-31(41)39(34(45)36-30)13-5-4-12-37-14-16-38(17-15-37)26-10-11-27-29(19-26)40(25-8-9-25)21-28(32(27)42)33(43)44/h6-7,10-11,18-21,25,35H,3-5,8-9,12-17H2,1-2H3,(H,36,45)(H,43,44).

What are the key properties of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 612.73 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10145624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).