1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol

C22H32N6O — CID 46961271

IUPAC1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
SMILESCCn1nc(C)c(CN2C3CCC2c2cnc(N4CCCC(O)C4)nc2C3)c1C
InChIInChI=1S/C22H32N6O/c1-4-28-15(3)19(14(2)25-28)13-27-16-7-8-21(27)18-11-23-22(24-20(18)10-16)26-9-5-6-17(29)12-26/h11,16-17,21,29H,4-10,12-13H2,1-3H3
InChIKeyMCJQOELCHDFNBS-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.53
Rot. Bonds4

About 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol

1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol (PubChem CID 46961271) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
PubChem CID46961271
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
SMILESCCn1nc(C)c(CN2C3CCC2c2cnc(N4CCCC(O)C4)nc2C3)c1C
InChIInChI=1S/C22H32N6O/c1-4-28-15(3)19(14(2)25-28)13-27-16-7-8-21(27)18-11-23-22(24-20(18)10-16)26-9-5-6-17(29)12-26/h11,16-17,21,29H,4-10,12-13H2,1-3H3
InChIKeyMCJQOELCHDFNBS-UHFFFAOYSA-N
XLogP2.53
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol with MolForge

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Related Compounds

[1-(5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydro-2-quinazolinyl)-4-piperidinyl]methanol
CID 45216602
[1-(5-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydro-2-quinazolinyl)-4-piperidinyl]methanol
CID 45219519
[1-[(5R)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
CID 25378707
[1-[(5S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
CID 25378712
[1-[(5R)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
CID 42507843
[1-[(5S)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
CID 42507845
[1-(5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydro-2-quinazolinyl)-4-piperidinyl]methanol
CID 45213158
1-[12-[(1-Ethenyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 46953638
[1-[12-[(1-Ethenyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
CID 46953639
[1-[12-[(3-Methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
CID 46953640
12-[(1-Ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46954308
12-[(5-Methyl-1-propylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46954309

Frequently Asked Questions

What is the IUPAC name of 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol?
The IUPAC name of 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol (CID 46961271) is 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol.
What is the SMILES notation for 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol?
The canonical SMILES for 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol is CCn1nc(C)c(CN2C3CCC2c2cnc(N4CCCC(O)C4)nc2C3)c1C.
What is the InChIKey of 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol?
The InChIKey is MCJQOELCHDFNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-4-28-15(3)19(14(2)25-28)13-27-16-7-8-21(27)18-11-23-22(24-20(18)10-16)26-9-5-6-17(29)12-26/h11,16-17,21,29H,4-10,12-13H2,1-3H3.
What are the key properties of 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol?
1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol has a molecular weight of 396.54 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol is sourced from PubChem (CID 46961271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).