(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

C19H26N6O3S — CID 125003028

IUPAC(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
SMILESCCn1cc(S(=O)(=O)N2[C@H]3CC[C@H]2c2cnc(N4CCC[C@@H](O)C4)nc2C3)cn1
InChIInChI=1S/C19H26N6O3S/c1-2-24-12-15(9-21-24)29(27,28)25-13-5-6-18(25)16-10-20-19(22-17(16)8-13)23-7-3-4-14(26)11-23/h9-10,12-14,18,26H,2-8,11H2,1H3/t13-,14+,18-/m0/s1
InChIKeySONQTMFIPXKSOX-IYOUNJFTSA-N
MW418.52 g/mol
LogP1.10
Rot. Bonds4

About (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

(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 (PubChem CID 125003028) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125003028
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name(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
SMILESCCn1cc(S(=O)(=O)N2[C@H]3CC[C@H]2c2cnc(N4CCC[C@@H](O)C4)nc2C3)cn1
InChIInChI=1S/C19H26N6O3S/c1-2-24-12-15(9-21-24)29(27,28)25-13-5-6-18(25)16-10-20-19(22-17(16)8-13)23-7-3-4-14(26)11-23/h9-10,12-14,18,26H,2-8,11H2,1H3/t13-,14+,18-/m0/s1
InChIKeySONQTMFIPXKSOX-IYOUNJFTSA-N
XLogP1.10
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110196667
4-[12-(5-Chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212972
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
1-[12-(1,1-Dioxothiolan-3-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 46953643
1-[12-[(1-Methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 46961263
[1-[12-[(1-Ethyl-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 46961264
[1-[12-[(5-Methyl-1-propylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
CID 46961265
1-[12-[(2-Methylpyrazol-3-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 46961267
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
[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-yl]methanol
CID 46961272

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(S(=O)(=O)N2[C@H]3CC[C@H]2c2cnc(N4CCC[C@@H](O)C4)nc2C3)cn1.
What is the InChIKey of (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?
The InChIKey is SONQTMFIPXKSOX-IYOUNJFTSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-2-24-12-15(9-21-24)29(27,28)25-13-5-6-18(25)16-10-20-19(22-17(16)8-13)23-7-3-4-14(26)11-23/h9-10,12-14,18,26H,2-8,11H2,1H3/t13-,14+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.52 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125003028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).