1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C36H42F2N6O5 — CID 10168748

IUPAC1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1cc(CNc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C
InChIInChI=1S/C36H42F2N6O5/c1-4-24-15-23(8-7-21(24)2)18-39-29-17-30(45)43(36(49)40-29)12-6-5-11-41-13-14-42(19-22(41)3)33-28(37)16-26-32(31(33)38)44(25-9-10-25)20-27(34(26)46)35(47)48/h7-8,15-17,20,22,25,39H,4-6,9-14,18-19H2,1-3H3,(H,40,49)(H,47,48)
InChIKeyNZDKUAFFJFJVQR-UHFFFAOYSA-N
MW676.77 g/mol
LogP4.64
Rot. Bonds12

About 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10168748) has the molecular formula C36H42F2N6O5 and a molecular weight of 676.77 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID10168748
Molecular FormulaC36H42F2N6O5
Molecular Weight676.77 g/mol
Exact Mass676.32
IUPAC Name1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCc1cc(CNc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C
InChIInChI=1S/C36H42F2N6O5/c1-4-24-15-23(8-7-21(24)2)18-39-29-17-30(45)43(36(49)40-29)12-6-5-11-41-13-14-42(19-22(41)3)33-28(37)16-26-32(31(33)38)44(25-9-10-25)20-27(34(26)46)35(47)48/h7-8,15-17,20,22,25,39H,4-6,9-14,18-19H2,1-3H3,(H,40,49)(H,47,48)
InChIKeyNZDKUAFFJFJVQR-UHFFFAOYSA-N
XLogP4.64
TPSA132.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.77
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 10168748) is 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCc1cc(CNc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C.
What is the InChIKey of 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NZDKUAFFJFJVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N6O5/c1-4-24-15-23(8-7-21(24)2)18-39-29-17-30(45)43(36(49)40-29)12-6-5-11-41-13-14-42(19-22(41)3)33-28(37)16-26-32(31(33)38)44(25-9-10-25)20-27(34(26)46)35(47)48/h7-8,15-17,20,22,25,39H,4-6,9-14,18-19H2,1-3H3,(H,40,49)(H,47,48).
What are the key properties of 1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-[4-[6-[(3-ethyl-4-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 676.77 g/mol, XLogP of 4.64, 12 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-methylphenyl)methylamino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10168748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).