4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline

C23H27N3O2 — CID 3750378

IUPAC4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
SMILESCOc1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1OC
InChIInChI=1S/C23H27N3O2/c1-27-21-10-5-8-19(23(21)28-2)22(26-15-6-12-24-14-16-26)18-11-13-25-20-9-4-3-7-17(18)20/h3-5,7-11,13,22,24H,6,12,14-16H2,1-2H3
InChIKeyWIXDENWXTKFQAN-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.64
Rot. Bonds5

About 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline

4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline (PubChem CID 3750378) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline.

Molecular Properties

Compound Name4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
PubChem CID3750378
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
SMILESCOc1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1OC
InChIInChI=1S/C23H27N3O2/c1-27-21-10-5-8-19(23(21)28-2)22(26-15-6-12-24-14-16-26)18-11-13-25-20-9-4-3-7-17(18)20/h3-5,7-11,13,22,24H,6,12,14-16H2,1-2H3
InChIKeyWIXDENWXTKFQAN-UHFFFAOYSA-N
XLogP3.64
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
CID 5130113
4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
CID 3750688
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3831129
4-[phenyl(piperazin-1-yl)methyl]quinoline
CID 3561540
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3815507
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(2,3-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3890926
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline?
The IUPAC name of 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline (CID 3750378) is 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline.
What is the SMILES notation for 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline?
The canonical SMILES for 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline is COc1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1OC.
What is the InChIKey of 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline?
The InChIKey is WIXDENWXTKFQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-27-21-10-5-8-19(23(21)28-2)22(26-15-6-12-24-14-16-26)18-11-13-25-20-9-4-3-7-17(18)20/h3-5,7-11,13,22,24H,6,12,14-16H2,1-2H3.
What are the key properties of 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline?
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline has a molecular weight of 377.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline is sourced from PubChem (CID 3750378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).