1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone

C18H20N4O2 — CID 118983030

IUPAC1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone
SMILESCC(=O)c1ccc2[nH]c3ncnc(N4CCCCC4CO)c3c2c1
InChIInChI=1S/C18H20N4O2/c1-11(24)12-5-6-15-14(8-12)16-17(21-15)19-10-20-18(16)22-7-3-2-4-13(22)9-23/h5-6,8,10,13,23H,2-4,7,9H2,1H3,(H,19,20,21)
InChIKeyHBDZDERMZPZCOH-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.66
Rot. Bonds3

About 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone

1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone (PubChem CID 118983030) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone
PubChem CID118983030
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone
SMILESCC(=O)c1ccc2[nH]c3ncnc(N4CCCCC4CO)c3c2c1
InChIInChI=1S/C18H20N4O2/c1-11(24)12-5-6-15-14(8-12)16-17(21-15)19-10-20-18(16)22-7-3-2-4-13(22)9-23/h5-6,8,10,13,23H,2-4,7,9H2,1H3,(H,19,20,21)
InChIKeyHBDZDERMZPZCOH-UHFFFAOYSA-N
XLogP2.66
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone with MolForge

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Related Compounds

1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
[1-(7-aminoquinazolin-4-yl)azepan-2-yl]methanol
CID 116633977
[1-(5-fluoro-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 103865791
[1-(6-aminoquinazolin-4-yl)azepan-2-yl]methanol
CID 116633942
1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 117028425
[1-(5-amino-6-propan-2-yloxypyrimidin-4-yl)azepan-2-yl]methanol
CID 116634054
N'-[5-amino-6-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19140506
[1-[6-(ethylamino)-5-methylpyrimidin-4-yl]azepan-2-yl]methanol
CID 116640640
(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 122049394
N'-[5-amino-6-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19140515
4-amino-3-[2-(hydroxymethyl)piperidin-1-yl]-N-methylbenzamide
CID 63357388
6-[2-(hydroxymethyl)azepan-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 116637062

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone?
The IUPAC name of 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone (CID 118983030) is 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone?
The canonical SMILES for 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone is CC(=O)c1ccc2[nH]c3ncnc(N4CCCCC4CO)c3c2c1.
What is the InChIKey of 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone?
The InChIKey is HBDZDERMZPZCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11(24)12-5-6-15-14(8-12)16-17(21-15)19-10-20-18(16)22-7-3-2-4-13(22)9-23/h5-6,8,10,13,23H,2-4,7,9H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone?
1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone has a molecular weight of 324.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(hydroxymethyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indol-6-yl]ethanone is sourced from PubChem (CID 118983030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).