benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone

C30H36N6O2 — CID 57003578

IUPACbenzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
SMILESCCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)n4nnc5ccccc54)cn3)CC2)cc1
InChIInChI=1S/C30H36N6O2/c1-2-3-4-5-6-9-22-38-26-15-13-25(14-16-26)34-18-20-35(21-19-34)29-17-12-24(23-31-29)30(37)36-28-11-8-7-10-27(28)32-33-36/h7-8,10-17,23H,2-6,9,18-22H2,1H3
InChIKeyANBBNPAEQODCMV-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.58
Rot. Bonds11

About benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone

benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone (PubChem CID 57003578) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
PubChem CID57003578
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Namebenzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
SMILESCCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)n4nnc5ccccc54)cn3)CC2)cc1
InChIInChI=1S/C30H36N6O2/c1-2-3-4-5-6-9-22-38-26-15-13-25(14-16-26)34-18-20-35(21-19-34)29-17-12-24(23-31-29)30(37)36-28-11-8-7-10-27(28)32-33-36/h7-8,10-17,23H,2-6,9,18-22H2,1H3
InChIKeyANBBNPAEQODCMV-UHFFFAOYSA-N
XLogP5.58
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
CID 56996781
[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone
CID 140981142
[6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
CID 21182411
benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone
CID 57035155
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
CID 56988742
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
1-[4-[4-(3-hexoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729325

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone?
The IUPAC name of benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone (CID 57003578) is benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone is CCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)n4nnc5ccccc54)cn3)CC2)cc1.
What is the InChIKey of benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone?
The InChIKey is ANBBNPAEQODCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-2-3-4-5-6-9-22-38-26-15-13-25(14-16-26)34-18-20-35(21-19-34)29-17-12-24(23-31-29)30(37)36-28-11-8-7-10-27(28)32-33-36/h7-8,10-17,23H,2-6,9,18-22H2,1H3.
What are the key properties of benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone?
benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone has a molecular weight of 512.66 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 57003578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).