2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C20H31N3O4 — CID 126863076

IUPAC2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(CC3(O)COCCOC3)CC1)CCCC2
InChIInChI=1S/C20H31N3O4/c24-19-11-17-3-1-2-4-18(17)21-23(19)12-16-5-7-22(8-6-16)13-20(25)14-26-9-10-27-15-20/h11,16,25H,1-10,12-15H2
InChIKeyYXAIDBBDNYIBHT-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.61
Rot. Bonds4

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

2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126863076) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126863076
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(CC3(O)COCCOC3)CC1)CCCC2
InChIInChI=1S/C20H31N3O4/c24-19-11-17-3-1-2-4-18(17)21-23(19)12-16-5-7-22(8-6-16)13-20(25)14-26-9-10-27-15-20/h11,16,25H,1-10,12-15H2
InChIKeyYXAIDBBDNYIBHT-UHFFFAOYSA-N
XLogP0.61
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-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-[(1-hydroxycyclopentyl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126865070
2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915128
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-(oxolane-3-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862694
2-[(1-cyclohexylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862802
4-[2-[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]ethyl]morpholin-3-one
CID 126864990
2-[[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862870
2-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126851792
2-[[1-[(3-hydroxyoxan-3-yl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864206
2-[[1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862879
2-[[1-[1-(oxan-4-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862738

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126863076) is 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCN(CC3(O)COCCOC3)CC1)CCCC2.
What is the InChIKey of 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is YXAIDBBDNYIBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c24-19-11-17-3-1-2-4-18(17)21-23(19)12-16-5-7-22(8-6-16)13-20(25)14-26-9-10-27-15-20/h11,16,25H,1-10,12-15H2.
What are the key properties of 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 377.49 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126863076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).