2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C21H33N5O2 — CID 126862990

IUPAC2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C1CCN(CCN2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)CCN1
InChIInChI=1S/C21H33N5O2/c27-20-7-11-25(12-8-22-20)14-13-24-9-5-17(6-10-24)16-26-21(28)15-18-3-1-2-4-19(18)23-26/h15,17H,1-14,16H2,(H,22,27)
InChIKeyWGRPLQWMMPFTFM-UHFFFAOYSA-N
MW387.53 g/mol
LogP0.66
Rot. Bonds5

About 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126862990) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126862990
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C1CCN(CCN2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)CCN1
InChIInChI=1S/C21H33N5O2/c27-20-7-11-25(12-8-22-20)14-13-24-9-5-17(6-10-24)16-26-21(28)15-18-3-1-2-4-19(18)23-26/h15,17H,1-14,16H2,(H,22,27)
InChIKeyWGRPLQWMMPFTFM-UHFFFAOYSA-N
XLogP0.66
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126924945
2-[[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862870
2-[[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862913
4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one
CID 126862993
2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862979
2-[[1-[(2-methyltriazol-4-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864868
2-[[1-[(4-methyl-3-oxopyrazin-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862891
2-[[1-[(1-methyl-7-oxoazepan-2-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864870
2-[[1-[(1-methyltriazol-4-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862937
4-[2-[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]ethyl]morpholin-3-one
CID 126864990
4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 126854408
2-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126851792

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126862990) is 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=C1CCN(CCN2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)CCN1.
What is the InChIKey of 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is WGRPLQWMMPFTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c27-20-7-11-25(12-8-22-20)14-13-24-9-5-17(6-10-24)16-26-21(28)15-18-3-1-2-4-19(18)23-26/h15,17H,1-14,16H2,(H,22,27).
What are the key properties of 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 387.53 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126862990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).