3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C28H31FN6O3 — CID 118734836

IUPAC3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1
InChIInChI=1S/C28H31FN6O3/c1-32-13-15-33(16-14-32)11-3-17-38-28(37)30-24-5-2-4-21(18-24)20-35-27(36)9-8-26(31-35)34-12-10-22-6-7-23(29)19-25(22)34/h2,4-10,12,18-19H,3,11,13-17,20H2,1H3,(H,30,37)
InChIKeyDUBMUGYFNOQVHS-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.56
Rot. Bonds8

About 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118734836) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118734836
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1
InChIInChI=1S/C28H31FN6O3/c1-32-13-15-33(16-14-32)11-3-17-38-28(37)30-24-5-2-4-21(18-24)20-35-27(36)9-8-26(31-35)34-12-10-22-6-7-23(29)19-25(22)34/h2,4-10,12,18-19H,3,11,13-17,20H2,1H3,(H,30,37)
InChIKeyDUBMUGYFNOQVHS-UHFFFAOYSA-N
XLogP3.56
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118734836) is 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is DUBMUGYFNOQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-32-13-15-33(16-14-32)11-3-17-38-28(37)30-24-5-2-4-21(18-24)20-35-27(36)9-8-26(31-35)34-12-10-22-6-7-23(29)19-25(22)34/h2,4-10,12,18-19H,3,11,13-17,20H2,1H3,(H,30,37).
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 518.59 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118734836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).