tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate

C23H28BrN3O5 — CID 166166718

IUPACtert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(Br)c(OC)c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C23H28BrN3O5/c1-23(2,3)32-22(29)27-10-8-26(9-11-27)19-14-15(6-7-25-19)17-12-16(21(28)31-5)13-18(24)20(17)30-4/h6-7,12-14H,8-11H2,1-5H3
InChIKeyVTJWROHSGDVCSM-UHFFFAOYSA-N
MW506.40 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 166166718) has the molecular formula C23H28BrN3O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID166166718
Molecular FormulaC23H28BrN3O5
Molecular Weight506.40 g/mol
Exact Mass505.12
IUPAC Nametert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(Br)c(OC)c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C23H28BrN3O5/c1-23(2,3)32-22(29)27-10-8-26(9-11-27)19-14-15(6-7-25-19)17-12-16(21(28)31-5)13-18(24)20(17)30-4/h6-7,12-14H,8-11H2,1-5H3
InChIKeyVTJWROHSGDVCSM-UHFFFAOYSA-N
XLogP4.36
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

butyl 4-[4-[3-(4-acetamido-3-fluorophenyl)-2-methoxy-5-methoxycarbonylphenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 175832265
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166165996
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166167193
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
2,2-dimethylpropyl 4-(4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 11992422
tert-butyl 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66836332
tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 175198766
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87280225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate (CID 166166718) is tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1cc(Br)c(OC)c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VTJWROHSGDVCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O5/c1-23(2,3)32-22(29)27-10-8-26(9-11-27)19-14-15(6-7-25-19)17-12-16(21(28)31-5)13-18(24)20(17)30-4/h6-7,12-14H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 506.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166166718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).