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

C29H33FN6O3 — CID 118734834

IUPAC4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN1CCN(CCCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1
InChIInChI=1S/C29H33FN6O3/c1-33-14-16-34(17-15-33)12-2-3-18-39-29(38)31-25-6-4-5-22(19-25)21-36-28(37)10-9-27(32-36)35-13-11-23-7-8-24(30)20-26(23)35/h4-11,13,19-20H,2-3,12,14-18,21H2,1H3,(H,31,38)
InChIKeyRUWCSNLMVYBEGQ-UHFFFAOYSA-N
MW532.62 g/mol
LogP3.95
Rot. Bonds9

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

4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118734834) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118734834
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN1CCN(CCCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1
InChIInChI=1S/C29H33FN6O3/c1-33-14-16-34(17-15-33)12-2-3-18-39-29(38)31-25-6-4-5-22(19-25)21-36-28(37)10-9-27(32-36)35-13-11-23-7-8-24(30)20-26(23)35/h4-11,13,19-20H,2-3,12,14-18,21H2,1H3,(H,31,38)
InChIKeyRUWCSNLMVYBEGQ-UHFFFAOYSA-N
XLogP3.95
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.95
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 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118734834) is 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN1CCN(CCCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is RUWCSNLMVYBEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-33-14-16-34(17-15-33)12-2-3-18-39-29(38)31-25-6-4-5-22(19-25)21-36-28(37)10-9-27(32-36)35-13-11-23-7-8-24(30)20-26(23)35/h4-11,13,19-20H,2-3,12,14-18,21H2,1H3,(H,31,38).
What are the key properties of 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 532.62 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)butyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118734834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).