(3S)-1-[(1S,9S)-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

C21H28N6O — CID 125037404

IUPAC(3S)-1-[(1S,9S)-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
SMILESC=Cn1cc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)c(C)n1
InChIInChI=1S/C21H28N6O/c1-3-26-11-15(14(2)24-26)12-27-16-6-7-20(27)18-10-22-21(23-19(18)9-16)25-8-4-5-17(28)13-25/h3,10-11,16-17,20,28H,1,4-9,12-13H2,2H3/t16-,17-,20-/m0/s1
InChIKeyXZUBKZHTYSNSIK-ZWOKBUDYSA-N
MW380.50 g/mol
LogP2.30
Rot. Bonds4

About (3S)-1-[(1S,9S)-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

(3S)-1-[(1S,9S)-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 (PubChem CID 125037404) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (3S)-1-[(1S,9S)-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.

Molecular Properties

Compound Name(3S)-1-[(1S,9S)-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
PubChem CID125037404
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(3S)-1-[(1S,9S)-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
SMILESC=Cn1cc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)c(C)n1
InChIInChI=1S/C21H28N6O/c1-3-26-11-15(14(2)24-26)12-27-16-6-7-20(27)18-10-22-21(23-19(18)9-16)25-8-4-5-17(28)13-25/h3,10-11,16-17,20,28H,1,4-9,12-13H2,2H3/t16-,17-,20-/m0/s1
InChIKeyXZUBKZHTYSNSIK-ZWOKBUDYSA-N
XLogP2.30
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[(1S,9S)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[(1S,9S)-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 125037403
(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 92606668
(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 124916203
4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 98058756
4-[12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212941
5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220987
(3R)-1-[(1S,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125003028
1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95794802
4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
CID 98136607
12-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-methylpiperidin-1-yl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46950973
12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46962397
[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol
CID 98136724

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,9S)-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?
The IUPAC name of (3S)-1-[(1S,9S)-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 125037404) is (3S)-1-[(1S,9S)-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.
What is the SMILES notation for (3S)-1-[(1S,9S)-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?
The canonical SMILES for (3S)-1-[(1S,9S)-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 is C=Cn1cc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)c(C)n1.
What is the InChIKey of (3S)-1-[(1S,9S)-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?
The InChIKey is XZUBKZHTYSNSIK-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-26-11-15(14(2)24-26)12-27-16-6-7-20(27)18-10-22-21(23-19(18)9-16)25-8-4-5-17(28)13-25/h3,10-11,16-17,20,28H,1,4-9,12-13H2,2H3/t16-,17-,20-/m0/s1.
What are the key properties of (3S)-1-[(1S,9S)-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?
(3S)-1-[(1S,9S)-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 has a molecular weight of 380.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,9S)-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 is sourced from PubChem (CID 125037404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).