2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

C20H32N4O3 — CID 126915128

IUPAC2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(CC3(O)CCCOC3)CC1)CCCC2
InChIInChI=1S/C20H32N4O3/c25-19-14-17-4-1-2-5-18(17)21-24(19)12-11-22-7-9-23(10-8-22)15-20(26)6-3-13-27-16-20/h14,26H,1-13,15-16H2
InChIKeyYATNDAFYCNEJRL-UHFFFAOYSA-N
MW376.50 g/mol
LogP0.28
Rot. Bonds5

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

2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126915128) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126915128
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(CC3(O)CCCOC3)CC1)CCCC2
InChIInChI=1S/C20H32N4O3/c25-19-14-17-4-1-2-5-18(17)21-24(19)12-11-22-7-9-23(10-8-22)15-20(26)6-3-13-27-16-20/h14,26H,1-13,15-16H2
InChIKeyYATNDAFYCNEJRL-UHFFFAOYSA-N
XLogP0.28
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one with MolForge

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Related Compounds

2-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126863077
2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126863076
6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914281
2-[2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914897
2-[[1-[(1-hydroxycyclopentyl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126865070
2-[2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915131
2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914877
2-[2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915147
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-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915031
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-[2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914913

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126915128) is 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CCN1CCN(CC3(O)CCCOC3)CC1)CCCC2.
What is the InChIKey of 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is YATNDAFYCNEJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c25-19-14-17-4-1-2-5-18(17)21-24(19)12-11-22-7-9-23(10-8-22)15-20(26)6-3-13-27-16-20/h14,26H,1-13,15-16H2.
What are the key properties of 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 376.50 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126915128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).