benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate

C36H37N5O3 — CID 22492956

IUPACbenzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESCOC1(c2ccccc2)CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1
InChIInChI=1S/C36H37N5O3/c1-43-36(30-7-3-2-4-8-30)21-19-32(20-22-36)40-25-23-39(24-26-40)31-17-15-28(16-18-31)27-11-13-29(14-12-27)35(42)44-41-34-10-6-5-9-33(34)37-38-41/h2-18,32H,19-26H2,1H3
InChIKeyASPOWWVQKFLQID-UHFFFAOYSA-N
MW587.72 g/mol
LogP5.97
Rot. Bonds7

About benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate

benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate (PubChem CID 22492956) has the molecular formula C36H37N5O3 and a molecular weight of 587.72 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate
PubChem CID22492956
Molecular FormulaC36H37N5O3
Molecular Weight587.72 g/mol
Exact Mass587.29
IUPAC Namebenzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESCOC1(c2ccccc2)CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1
InChIInChI=1S/C36H37N5O3/c1-43-36(30-7-3-2-4-8-30)21-19-32(20-22-36)40-25-23-39(24-26-40)31-17-15-28(16-18-31)27-11-13-29(14-12-27)35(42)44-41-34-10-6-5-9-33(34)37-38-41/h2-18,32H,19-26H2,1H3
InChIKeyASPOWWVQKFLQID-UHFFFAOYSA-N
XLogP5.97
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate (CID 22492956) is benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate is COC1(c2ccccc2)CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The InChIKey is ASPOWWVQKFLQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3/c1-43-36(30-7-3-2-4-8-30)21-19-32(20-22-36)40-25-23-39(24-26-40)31-17-15-28(16-18-31)27-11-13-29(14-12-27)35(42)44-41-34-10-6-5-9-33(34)37-38-41/h2-18,32H,19-26H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate has a molecular weight of 587.72 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[4-[4-(4-methoxy-4-phenylcyclohexyl)piperazin-1-yl]phenyl]benzoate is sourced from PubChem (CID 22492956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).