tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate

C21H23Cl2N3O3 — CID 167881776

IUPACtert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C21H23Cl2N3O3/c1-21(2,3)29-20(28)17-5-4-6-18(24-17)25-7-9-26(10-8-25)19(27)14-11-15(22)13-16(23)12-14/h4-6,11-13H,7-10H2,1-3H3
InChIKeyYNCIKONIJVQRPN-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate

tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 167881776) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate
PubChem CID167881776
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Nametert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C21H23Cl2N3O3/c1-21(2,3)29-20(28)17-5-4-6-18(24-17)25-7-9-26(10-8-25)19(27)14-11-15(22)13-16(23)12-14/h4-6,11-13H,7-10H2,1-3H3
InChIKeyYNCIKONIJVQRPN-UHFFFAOYSA-N
XLogP4.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 6-(2-oxoimidazolidin-1-yl)pyridine-2-carboxylate
CID 178108889
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
(4-amino-3,5-dichlorophenyl)-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 11589015
tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738443
tert-butyl 4-[6-[4-(2-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]piperazine-1-carboxylate
CID 57444915
(3-bromo-5-chlorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110414643
(3-chlorophenyl)-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473262
6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053129
tert-butyl 6-[2-(methoxymethyl)morpholin-4-yl]pyridine-2-carboxylate
CID 122131711
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate (CID 167881776) is tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cccc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1.
What is the InChIKey of tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is YNCIKONIJVQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-21(2,3)29-20(28)17-5-4-6-18(24-17)25-7-9-26(10-8-25)19(27)14-11-15(22)13-16(23)12-14/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate?
tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 167881776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).