10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C20H24N4O4 — CID 46959170

IUPAC10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=CCn1c2cc(C)oc2c2cnn(CC(=O)N3CCCC(CO)C3)c(=O)c21
InChIInChI=1S/C20H24N4O4/c1-3-6-23-16-8-13(2)28-19(16)15-9-21-24(20(27)18(15)23)11-17(26)22-7-4-5-14(10-22)12-25/h3,8-9,14,25H,1,4-7,10-12H2,2H3
InChIKeyINNMJTUNWKJXEA-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.67
Rot. Bonds5

About 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 46959170) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID46959170
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=CCn1c2cc(C)oc2c2cnn(CC(=O)N3CCCC(CO)C3)c(=O)c21
InChIInChI=1S/C20H24N4O4/c1-3-6-23-16-8-13(2)28-19(16)15-9-21-24(20(27)18(15)23)11-17(26)22-7-4-5-14(10-22)12-25/h3,8-9,14,25H,1,4-7,10-12H2,2H3
InChIKeyINNMJTUNWKJXEA-UHFFFAOYSA-N
XLogP1.67
TPSA93.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

7-ethyl-10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46959161
7-ethyl-4-methyl-10-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 110214257
7-ethyl-4-methyl-10-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 95798027
7-ethyl-4-methyl-10-(2-oxo-2-piperidin-1-ylethyl)-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670655
10-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670224
2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 95798058
N-cyclopentyl-2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
CID 16670609
10-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 95797251
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 110907232
2-(4-aminopyrazol-1-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43590005
[(3S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
CID 95857221
1-ethyl-3-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 110886835

Frequently Asked Questions

What is the IUPAC name of 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 46959170) is 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is C=CCn1c2cc(C)oc2c2cnn(CC(=O)N3CCCC(CO)C3)c(=O)c21.
What is the InChIKey of 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is INNMJTUNWKJXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-6-23-16-8-13(2)28-19(16)15-9-21-24(20(27)18(15)23)11-17(26)22-7-4-5-14(10-22)12-25/h3,8-9,14,25H,1,4-7,10-12H2,2H3.
What are the key properties of 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 384.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 46959170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).