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

C21H24N4 — CID 3704590

IUPAC3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
SMILESCc1cnccc1C(c1cnc2ccccc2c1)N1CCCNCC1
InChIInChI=1S/C21H24N4/c1-16-14-23-9-7-19(16)21(25-11-4-8-22-10-12-25)18-13-17-5-2-3-6-20(17)24-15-18/h2-3,5-7,9,13-15,21-22H,4,8,10-12H2,1H3
InChIKeyXQSCUTWKTDTVPE-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.32
Rot. Bonds3

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

3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline (PubChem CID 3704590) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline.

Molecular Properties

Compound Name3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
PubChem CID3704590
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
SMILESCc1cnccc1C(c1cnc2ccccc2c1)N1CCCNCC1
InChIInChI=1S/C21H24N4/c1-16-14-23-9-7-19(16)21(25-11-4-8-22-10-12-25)18-13-17-5-2-3-6-20(17)24-15-18/h2-3,5-7,9,13-15,21-22H,4,8,10-12H2,1H3
InChIKeyXQSCUTWKTDTVPE-UHFFFAOYSA-N
XLogP3.32
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methyl-4-pyridinyl)-naphthalen-2-ylmethyl]piperazine
CID 3321210
3-[piperazin-1-yl(pyridin-3-yl)methyl]quinoline
CID 3563133
3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3335936
3-[(5-methyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 3580411
3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
CID 3951791
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
CID 3845294
3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
CID 3978003
3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3831129
1-[(4-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperazine
CID 3909060
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
CID 5130113
6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
CID 3766799

Frequently Asked Questions

What is the IUPAC name of 3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline?
The IUPAC name of 3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline (CID 3704590) is 3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline.
What is the SMILES notation for 3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline?
The canonical SMILES for 3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline is Cc1cnccc1C(c1cnc2ccccc2c1)N1CCCNCC1.
What is the InChIKey of 3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline?
The InChIKey is XQSCUTWKTDTVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-16-14-23-9-7-19(16)21(25-11-4-8-22-10-12-25)18-13-17-5-2-3-6-20(17)24-15-18/h2-3,5-7,9,13-15,21-22H,4,8,10-12H2,1H3.
What are the key properties of 3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline?
3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline has a molecular weight of 332.45 g/mol, XLogP of 3.32, 3 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-methyl-4-pyridinyl)methyl]quinoline is sourced from PubChem (CID 3704590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).