tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate

C27H30ClN5O3 — CID 163363413

IUPACtert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-c1ccc(N2CCCC(NC(=O)c3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(35)30-22-9-5-4-8-21(22)23-14-15-24(32-31-23)33-16-6-7-20(17-33)29-25(34)18-10-12-19(28)13-11-18/h4-5,8-15,20H,6-7,16-17H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyNMGALKZAWFDYRX-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.54
Rot. Bonds5

About tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate

tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate (PubChem CID 163363413) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate
PubChem CID163363413
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Nametert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1-c1ccc(N2CCCC(NC(=O)c3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(35)30-22-9-5-4-8-21(22)23-14-15-24(32-31-23)33-16-6-7-20(17-33)29-25(34)18-10-12-19(28)13-11-18/h4-5,8-15,20H,6-7,16-17H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyNMGALKZAWFDYRX-UHFFFAOYSA-N
XLogP5.54
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-3-yl]benzamide
CID 175425958
tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate
CID 172624106
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 166200909
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
N-(5-chloro-2-methoxyphenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070569
tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 59806014
N-(5-chloro-2-methoxyphenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070721
tert-butyl N-[(3S)-1-[2-chloro-5-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626280
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
N-(2-fluorophenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070656
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate (CID 163363413) is tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1-c1ccc(N2CCCC(NC(=O)c3ccc(Cl)cc3)C2)nn1.
What is the InChIKey of tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate?
The InChIKey is NMGALKZAWFDYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(35)30-22-9-5-4-8-21(22)23-14-15-24(32-31-23)33-16-6-7-20(17-33)29-25(34)18-10-12-19(28)13-11-18/h4-5,8-15,20H,6-7,16-17H2,1-3H3,(H,29,34)(H,30,35).
What are the key properties of tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate?
tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate has a molecular weight of 508.02 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[3-[(4-chlorobenzoyl)amino]piperidin-1-yl]pyridazin-3-yl]phenyl]carbamate is sourced from PubChem (CID 163363413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).