3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline

C13H20N4 — CID 112708518

IUPAC3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline
SMILESc1c(N2CCCNCC2)nnc2c1CCCC2
InChIInChI=1S/C13H20N4/c1-2-5-12-11(4-1)10-13(16-15-12)17-8-3-6-14-7-9-17/h10,14H,1-9H2
InChIKeyCTLSROSLGDWTPY-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.16
Rot. Bonds1

About 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline

3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline (PubChem CID 112708518) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline
PubChem CID112708518
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline
SMILESc1c(N2CCCNCC2)nnc2c1CCCC2
InChIInChI=1S/C13H20N4/c1-2-5-12-11(4-1)10-13(16-15-12)17-8-3-6-14-7-9-17/h10,14H,1-9H2
InChIKeyCTLSROSLGDWTPY-UHFFFAOYSA-N
XLogP1.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azetidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-c]pyridazine
CID 117104539
3-(azetidin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-c]pyridazine
CID 117104498
1-(5-methylpyridazin-3-yl)-1,4-diazepane
CID 106549205
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122269137
3-[3-(fluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydrocinnoline
CID 175648038
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazine-1-carbonyl]imidazolidin-2-one
CID 122281465
2-[2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915147
3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281509
2-(4-chlorophenyl)-1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122281075
3-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281528
1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane
CID 56770685
3-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281648

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline?
The IUPAC name of 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline (CID 112708518) is 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline is c1c(N2CCCNCC2)nnc2c1CCCC2.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline?
The InChIKey is CTLSROSLGDWTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-2-5-12-11(4-1)10-13(16-15-12)17-8-3-6-14-7-9-17/h10,14H,1-9H2.
What are the key properties of 3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline?
3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline has a molecular weight of 232.33 g/mol, XLogP of 1.16, 1 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)-5,6,7,8-tetrahydrocinnoline is sourced from PubChem (CID 112708518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).