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

C20H22BrN5O2 — CID 50995283

IUPAC4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine
SMILESBrc1c(Oc2ncccc2CN2CCOCC2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C20H22BrN5O2/c21-18-17(6-5-16-19(18)23-24-26(16)12-14-3-4-14)28-20-15(2-1-7-22-20)13-25-8-10-27-11-9-25/h1-2,5-7,14H,3-4,8-13H2
InChIKeyBPWYEZSWPODMRX-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.62
Rot. Bonds6

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

4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine (PubChem CID 50995283) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine
PubChem CID50995283
Molecular FormulaC20H22BrN5O2
Molecular Weight444.33 g/mol
Exact Mass443.10
IUPAC Name4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine
SMILESBrc1c(Oc2ncccc2CN2CCOCC2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C20H22BrN5O2/c21-18-17(6-5-16-19(18)23-24-26(16)12-14-3-4-14)28-20-15(2-1-7-22-20)13-25-8-10-27-11-9-25/h1-2,5-7,14H,3-4,8-13H2
InChIKeyBPWYEZSWPODMRX-UHFFFAOYSA-N
XLogP3.62
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine (CID 50995283) is 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine is Brc1c(Oc2ncccc2CN2CCOCC2)ccc2c1nnn2CC1CC1.
What is the InChIKey of 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine?
The InChIKey is BPWYEZSWPODMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c21-18-17(6-5-16-19(18)23-24-26(16)12-14-3-4-14)28-20-15(2-1-7-22-20)13-25-8-10-27-11-9-25/h1-2,5-7,14H,3-4,8-13H2.
What are the key properties of 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine?
4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine has a molecular weight of 444.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]morpholine is sourced from PubChem (CID 50995283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).