10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C17H20N4O3 — CID 6623274

IUPAC10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESO=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCCCC1
InChIInChI=1S/C17H20N4O3/c22-16(19-7-2-1-3-8-19)5-4-9-21-17(23)14-11-15-13(6-10-24-15)20(14)12-18-21/h6,10-12H,1-5,7-9H2
InChIKeyMKGPXMDUHVCWMY-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.03
Rot. Bonds4

About 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 6623274) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID6623274
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESO=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCCCC1
InChIInChI=1S/C17H20N4O3/c22-16(19-7-2-1-3-8-19)5-4-9-21-17(23)14-11-15-13(6-10-24-15)20(14)12-18-21/h6,10-12H,1-5,7-9H2
InChIKeyMKGPXMDUHVCWMY-UHFFFAOYSA-N
XLogP2.03
TPSA72.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one with MolForge

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Related Compounds

10-(2-oxo-2-pyrrolidin-1-ylethyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 95857097
10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 92701661
10-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893610
12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893601
N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 20885616
2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 113340196
3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
CID 4911229
N-(furan-2-ylmethyl)-4-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893626
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
CID 115774445
1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53077613

Frequently Asked Questions

What is the IUPAC name of 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 6623274) is 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCCCC1.
What is the InChIKey of 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is MKGPXMDUHVCWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-16(19-7-2-1-3-8-19)5-4-9-21-17(23)14-11-15-13(6-10-24-15)20(14)12-18-21/h6,10-12H,1-5,7-9H2.
What are the key properties of 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 328.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-oxo-4-piperidin-1-ylbutyl)-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 6623274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).