2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

C21H29N5O3 — CID 126915031

IUPAC2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(Cc3noc4c3COCC4)CC1)CCCC2
InChIInChI=1S/C21H29N5O3/c27-21-13-16-3-1-2-4-18(16)22-26(21)11-10-24-6-8-25(9-7-24)14-19-17-15-28-12-5-20(17)29-23-19/h13H,1-12,14-15H2
InChIKeyFZBCIJMSSCPUEX-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.00
Rot. Bonds5

About 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126915031) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126915031
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(Cc3noc4c3COCC4)CC1)CCCC2
InChIInChI=1S/C21H29N5O3/c27-21-13-16-3-1-2-4-18(16)22-26(21)11-10-24-6-8-25(9-7-24)14-19-17-15-28-12-5-20(17)29-23-19/h13H,1-12,14-15H2
InChIKeyFZBCIJMSSCPUEX-UHFFFAOYSA-N
XLogP1.00
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

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Related Compounds

2-[2-[4-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915041
2-[2-[4-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914958
2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864968
2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915022
2-[2-[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylmethyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914546
2-[2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914897
2-[2-[4-[[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914582
2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914877
2-[2-[4-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915161
2-[2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915131
2-[2-[4-[(1-methyl-6-oxo-2-pyridinyl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914968
4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 126914888

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126915031) is 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CCN1CCN(Cc3noc4c3COCC4)CC1)CCCC2.
What is the InChIKey of 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is FZBCIJMSSCPUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c27-21-13-16-3-1-2-4-18(16)22-26(21)11-10-24-6-8-25(9-7-24)14-19-17-15-28-12-5-20(17)29-23-19/h13H,1-12,14-15H2.
What are the key properties of 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 399.50 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126915031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).