[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone

C18H21ClN6O3 — CID 56512126

IUPAC[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C18H21ClN6O3/c1-28-16-10-15(25-11-20-21-22-25)14(19)9-13(16)18(27)24-7-5-23(6-8-24)17(26)12-3-2-4-12/h9-12H,2-8H2,1H3
InChIKeyWISGSQBRXPCLHA-UHFFFAOYSA-N
MW404.86 g/mol
LogP1.41
Rot. Bonds4

About [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone

[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone (PubChem CID 56512126) has the molecular formula C18H21ClN6O3 and a molecular weight of 404.86 g/mol. Its IUPAC name is [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone
PubChem CID56512126
Molecular FormulaC18H21ClN6O3
Molecular Weight404.86 g/mol
Exact Mass404.14
IUPAC Name[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C18H21ClN6O3/c1-28-16-10-15(25-11-20-21-22-25)14(19)9-13(16)18(27)24-7-5-23(6-8-24)17(26)12-3-2-4-12/h9-12H,2-8H2,1H3
InChIKeyWISGSQBRXPCLHA-UHFFFAOYSA-N
XLogP1.41
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone (CID 56512126) is [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone?
The InChIKey is WISGSQBRXPCLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O3/c1-28-16-10-15(25-11-20-21-22-25)14(19)9-13(16)18(27)24-7-5-23(6-8-24)17(26)12-3-2-4-12/h9-12H,2-8H2,1H3.
What are the key properties of [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone?
[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone has a molecular weight of 404.86 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 56512126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).