(5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

C25H29ClN6O4 — CID 66601121

IUPAC(5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cl)cc1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H29ClN6O4/c1-35-23-5-3-19(26)14-18(23)16-36-25(34)32-12-10-30(11-13-32)20-6-8-31(9-7-20)24(33)17-2-4-21-22(15-17)28-29-27-21/h2-5,14-15,20H,6-13,16H2,1H3,(H,27,28,29)
InChIKeyKKNIDCOTHQIGJS-UHFFFAOYSA-N
MW513.00 g/mol
LogP3.18
Rot. Bonds5

About (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

(5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 66601121) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID66601121
Molecular FormulaC25H29ClN6O4
Molecular Weight513.00 g/mol
Exact Mass512.19
IUPAC Name(5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cl)cc1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H29ClN6O4/c1-35-23-5-3-19(26)14-18(23)16-36-25(34)32-12-10-30(11-13-32)20-6-8-31(9-7-20)24(33)17-2-4-21-22(15-17)28-29-27-21/h2-5,14-15,20H,6-13,16H2,1H3,(H,27,28,29)
InChIKeyKKNIDCOTHQIGJS-UHFFFAOYSA-N
XLogP3.18
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (CID 66601121) is (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is COc1ccc(Cl)cc1COC(=O)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is KKNIDCOTHQIGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-35-23-5-3-19(26)14-18(23)16-36-25(34)32-12-10-30(11-13-32)20-6-8-31(9-7-20)24(33)17-2-4-21-22(15-17)28-29-27-21/h2-5,14-15,20H,6-13,16H2,1H3,(H,27,28,29).
What are the key properties of (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
(5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 513.00 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66601121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).