methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate

C22H24BrClN6O3 — CID 123892662

IUPACmethyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2c(Cl)ccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C22H24BrClN6O3/c1-32-22(31)29-10-8-28(9-11-29)13-15-16(24)6-7-25-21(15)33-18-5-4-17-20(19(18)23)26-27-30(17)12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3
InChIKeyQWWDPIBZSKWCEE-UHFFFAOYSA-N
MW535.83 g/mol
LogP4.33
Rot. Bonds6

About methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate

methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 123892662) has the molecular formula C22H24BrClN6O3 and a molecular weight of 535.83 g/mol. Its IUPAC name is methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID123892662
Molecular FormulaC22H24BrClN6O3
Molecular Weight535.83 g/mol
Exact Mass534.08
IUPAC Namemethyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2c(Cl)ccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C22H24BrClN6O3/c1-32-22(31)29-10-8-28(9-11-29)13-15-16(24)6-7-25-21(15)33-18-5-4-17-20(19(18)23)26-27-30(17)12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3
InChIKeyQWWDPIBZSKWCEE-UHFFFAOYSA-N
XLogP4.33
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.83
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 67955449
1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 67955186
1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone
CID 50996542
4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole
CID 50995475
(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 67955976
4-bromo-1-(cyclobutylmethyl)-5-(3-methoxypyrazin-2-yl)oxybenzotriazole
CID 67955233
methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate
CID 50996715
2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide
CID 67607828
2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-propan-2-ylacetamide
CID 67606784
N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine
CID 50995473
3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one
CID 159807423
1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 123425755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 123892662) is methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2c(Cl)ccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is QWWDPIBZSKWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN6O3/c1-32-22(31)29-10-8-28(9-11-29)13-15-16(24)6-7-25-21(15)33-18-5-4-17-20(19(18)23)26-27-30(17)12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3.
What are the key properties of methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate?
methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 535.83 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123892662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).