methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate

C22H24N4O5 — CID 54561072

IUPACmethyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cc(NC(=O)OC3CCCC3)cc3n[nH]nc23)c(OC)c1
InChIInChI=1S/C22H24N4O5/c1-29-19-11-14(21(27)30-2)8-7-13(19)9-15-10-16(12-18-20(15)25-26-24-18)23-22(28)31-17-5-3-4-6-17/h7-8,10-12,17H,3-6,9H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyZQOYBPCFZBLOIM-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate

methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate (PubChem CID 54561072) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate
PubChem CID54561072
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cc(NC(=O)OC3CCCC3)cc3n[nH]nc23)c(OC)c1
InChIInChI=1S/C22H24N4O5/c1-29-19-11-14(21(27)30-2)8-7-13(19)9-15-10-16(12-18-20(15)25-26-24-18)23-22(28)31-17-5-3-4-6-17/h7-8,10-12,17H,3-6,9H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyZQOYBPCFZBLOIM-UHFFFAOYSA-N
XLogP3.84
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-[(4-fluorophenyl)carbamoyl]indol-3-yl]methyl]-3-methoxybenzoate
CID 54525687
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(2-methoxyethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365888
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365903
methyl 4-[[7-(cyclopentyloxycarbonylamino)-4-oxoquinolin-1-yl]methyl]-3-methoxybenzoate
CID 10575540
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
diphenylcarbamoyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
CID 86743327
4-[[5-(cyclopentyloxycarbonylamino)-1-(dimethylcarbamoyl)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 54523791
methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate
CID 23365836
methyl 4-[1-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-3-methoxypropyl]-3-methoxybenzoate
CID 67735074
methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methoxy]phenyl]carbamate
CID 14763140

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate (CID 54561072) is methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2cc(NC(=O)OC3CCCC3)cc3n[nH]nc23)c(OC)c1.
What is the InChIKey of methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate?
The InChIKey is ZQOYBPCFZBLOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-29-19-11-14(21(27)30-2)8-7-13(19)9-15-10-16(12-18-20(15)25-26-24-18)23-22(28)31-17-5-3-4-6-17/h7-8,10-12,17H,3-6,9H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate?
methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate has a molecular weight of 424.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(cyclopentyloxycarbonylamino)-2H-benzotriazol-4-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 54561072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).