4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline

C33H32N8 — CID 53300941

IUPAC4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline
SMILESCc1cc(N2CCN(C(c3ccnc4ccccc34)c3nnnn3-c3c(C)cccc3C)CC2)c2ccccc2n1
InChIInChI=1S/C33H32N8/c1-22-9-8-10-23(2)31(22)41-33(36-37-38-41)32(26-15-16-34-28-13-6-4-11-25(26)28)40-19-17-39(18-20-40)30-21-24(3)35-29-14-7-5-12-27(29)30/h4-16,21,32H,17-20H2,1-3H3
InChIKeyLFSZFZUZMKSNCB-UHFFFAOYSA-N
MW540.68 g/mol
LogP5.60
Rot. Bonds5

About 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline

4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline (PubChem CID 53300941) has the molecular formula C33H32N8 and a molecular weight of 540.68 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline
PubChem CID53300941
Molecular FormulaC33H32N8
Molecular Weight540.68 g/mol
Exact Mass540.27
IUPAC Name4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline
SMILESCc1cc(N2CCN(C(c3ccnc4ccccc34)c3nnnn3-c3c(C)cccc3C)CC2)c2ccccc2n1
InChIInChI=1S/C33H32N8/c1-22-9-8-10-23(2)31(22)41-33(36-37-38-41)32(26-15-16-34-28-13-6-4-11-25(26)28)40-19-17-39(18-20-40)30-21-24(3)35-29-14-7-5-12-27(29)30/h4-16,21,32H,17-20H2,1-3H3
InChIKeyLFSZFZUZMKSNCB-UHFFFAOYSA-N
XLogP5.60
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline?
The IUPAC name of 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline (CID 53300941) is 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline is Cc1cc(N2CCN(C(c3ccnc4ccccc34)c3nnnn3-c3c(C)cccc3C)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline?
The InChIKey is LFSZFZUZMKSNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8/c1-22-9-8-10-23(2)31(22)41-33(36-37-38-41)32(26-15-16-34-28-13-6-4-11-25(26)28)40-19-17-39(18-20-40)30-21-24(3)35-29-14-7-5-12-27(29)30/h4-16,21,32H,17-20H2,1-3H3.
What are the key properties of 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline?
4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline has a molecular weight of 540.68 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-quinolin-4-ylmethyl]piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 53300941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).