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

C28H29N3O — CID 3845294

IUPAC3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
SMILESc1ccc(COc2cccc(C(c3cnc4ccccc4c3)N3CCCNCC3)c2)cc1
InChIInChI=1S/C28H29N3O/c1-2-8-22(9-3-1)21-32-26-12-6-11-24(19-26)28(31-16-7-14-29-15-17-31)25-18-23-10-4-5-13-27(23)30-20-25/h1-6,8-13,18-20,28-29H,7,14-17,21H2
InChIKeyKWCNADBNGDNADB-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.20
Rot. Bonds6

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

3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline (PubChem CID 3845294) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline.

Molecular Properties

Compound Name3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
PubChem CID3845294
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
SMILESc1ccc(COc2cccc(C(c3cnc4ccccc4c3)N3CCCNCC3)c2)cc1
InChIInChI=1S/C28H29N3O/c1-2-8-22(9-3-1)21-32-26-12-6-11-24(19-26)28(31-16-7-14-29-15-17-31)25-18-23-10-4-5-13-27(23)30-20-25/h1-6,8-13,18-20,28-29H,7,14-17,21H2
InChIKeyKWCNADBNGDNADB-UHFFFAOYSA-N
XLogP5.20
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane
CID 3770169
1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3504190
3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3809399
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperazine
CID 4209262
1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3747633
3-[piperazin-1-yl(pyridin-3-yl)methyl]quinoline
CID 3563133
3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
CID 3704590
3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3335936
1-[(1R)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propyl]piperazine
CID 171293821
1-[(S)-cyclopropyl-(3-phenylmethoxyphenyl)methyl]piperazine
CID 171281179
1-[(1R)-2,2-difluoro-1-(3-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281175

Frequently Asked Questions

What is the IUPAC name of 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline?
The IUPAC name of 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline (CID 3845294) is 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline.
What is the SMILES notation for 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline?
The canonical SMILES for 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline is c1ccc(COc2cccc(C(c3cnc4ccccc4c3)N3CCCNCC3)c2)cc1.
What is the InChIKey of 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline?
The InChIKey is KWCNADBNGDNADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-2-8-22(9-3-1)21-32-26-12-6-11-24(19-26)28(31-16-7-14-29-15-17-31)25-18-23-10-4-5-13-27(23)30-20-25/h1-6,8-13,18-20,28-29H,7,14-17,21H2.
What are the key properties of 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline?
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline has a molecular weight of 423.56 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline is sourced from PubChem (CID 3845294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).