2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone

C21H30N4O2 — CID 131689661

IUPAC2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone
SMILESCC1CCN(c2ncc3c(n2)CC2CN(C(=O)CC4(O)CCC4)CC32)CC1
InChIInChI=1S/C21H30N4O2/c1-14-3-7-24(8-4-14)20-22-11-16-17-13-25(12-15(17)9-18(16)23-20)19(26)10-21(27)5-2-6-21/h11,14-15,17,27H,2-10,12-13H2,1H3
InChIKeyAZTCVXLQJLXAOK-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.12
Rot. Bonds3

About 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone

2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone (PubChem CID 131689661) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone
PubChem CID131689661
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone
SMILESCC1CCN(c2ncc3c(n2)CC2CN(C(=O)CC4(O)CCC4)CC32)CC1
InChIInChI=1S/C21H30N4O2/c1-14-3-7-24(8-4-14)20-22-11-16-17-13-25(12-15(17)9-18(16)23-20)19(26)10-21(27)5-2-6-21/h11,14-15,17,27H,2-10,12-13H2,1H3
InChIKeyAZTCVXLQJLXAOK-UHFFFAOYSA-N
XLogP2.12
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone with MolForge

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Related Compounds

(3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
CID 131689666
(4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131685019
(3,3-difluorocyclobutyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131684804
(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690528
4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid
CID 83181691
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone
CID 172881124
2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-7-carboxylic acid
CID 83290534
(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690525
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanone
CID 172891059
2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone
CID 124794721
2-(1-hydroxycyclohexyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 111331567
4-methyl-2-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidine-5-carboxamide
CID 66505240

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone?
The IUPAC name of 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone (CID 131689661) is 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone?
The canonical SMILES for 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone is CC1CCN(c2ncc3c(n2)CC2CN(C(=O)CC4(O)CCC4)CC32)CC1.
What is the InChIKey of 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone?
The InChIKey is AZTCVXLQJLXAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14-3-7-24(8-4-14)20-22-11-16-17-13-25(12-15(17)9-18(16)23-20)19(26)10-21(27)5-2-6-21/h11,14-15,17,27H,2-10,12-13H2,1H3.
What are the key properties of 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone?
2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone has a molecular weight of 370.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone is sourced from PubChem (CID 131689661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).