8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline

C30H33N3 — CID 129042869

IUPAC8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline
SMILESCc1ccc(C)c(CN2CCCN(Cc3ccc(-c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C30H33N3/c1-23-9-10-24(2)28(20-23)22-33-17-5-16-32(18-19-33)21-25-11-13-26(14-12-25)29-8-3-6-27-7-4-15-31-30(27)29/h3-4,6-15,20H,5,16-19,21-22H2,1-2H3
InChIKeyDHMVQUWGCLHDEI-UHFFFAOYSA-N
MW435.62 g/mol
LogP6.23
Rot. Bonds5

About 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline

8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline (PubChem CID 129042869) has the molecular formula C30H33N3 and a molecular weight of 435.62 g/mol. Its IUPAC name is 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline.

Molecular Properties

Compound Name8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline
PubChem CID129042869
Molecular FormulaC30H33N3
Molecular Weight435.62 g/mol
Exact Mass435.27
IUPAC Name8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline
SMILESCc1ccc(C)c(CN2CCCN(Cc3ccc(-c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C30H33N3/c1-23-9-10-24(2)28(20-23)22-33-17-5-16-32(18-19-33)21-25-11-13-26(14-12-25)29-8-3-6-27-7-4-15-31-30(27)29/h3-4,6-15,20H,5,16-19,21-22H2,1-2H3
InChIKeyDHMVQUWGCLHDEI-UHFFFAOYSA-N
XLogP6.23
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline with MolForge

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Related Compounds

5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
CID 53182052
4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 129042843
4-[(4-methylphenyl)methyl]-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113107085
N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide
CID 121290785
8-[4-[4-(7-methylnaphthalen-2-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 166933091
6-[(2,5-dimethylphenyl)methyl]quinoline
CID 156905634
1-[(4-methylphenyl)methyl]azepane
CID 3951815
[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148989727
8-[2-[2-(piperazin-1-ylmethyl)phenyl]phenyl]quinoline
CID 91803359
8-[[4-[(5-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methyl]quinoline
CID 126813364
3-methyl-5-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 32742377
2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 55513056

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline?
The IUPAC name of 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline (CID 129042869) is 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline.
What is the SMILES notation for 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline?
The canonical SMILES for 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline is Cc1ccc(C)c(CN2CCCN(Cc3ccc(-c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline?
The InChIKey is DHMVQUWGCLHDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3/c1-23-9-10-24(2)28(20-23)22-33-17-5-16-32(18-19-33)21-25-11-13-26(14-12-25)29-8-3-6-27-7-4-15-31-30(27)29/h3-4,6-15,20H,5,16-19,21-22H2,1-2H3.
What are the key properties of 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline?
8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline has a molecular weight of 435.62 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline is sourced from PubChem (CID 129042869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).