13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C20H23N5O2 — CID 53250554

IUPAC13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESCC1(COc2ccnc3[nH]c4cnc(C#N)cc4c23)CCN(CCO)CC1
InChIInChI=1S/C20H23N5O2/c1-20(3-6-25(7-4-20)8-9-26)13-27-17-2-5-22-19-18(17)15-10-14(11-21)23-12-16(15)24-19/h2,5,10,12,26H,3-4,6-9,13H2,1H3,(H,22,24)
InChIKeySKULDVXDPWPPFB-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.46
Rot. Bonds5

About 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 53250554) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID53250554
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESCC1(COc2ccnc3[nH]c4cnc(C#N)cc4c23)CCN(CCO)CC1
InChIInChI=1S/C20H23N5O2/c1-20(3-6-25(7-4-20)8-9-26)13-27-17-2-5-22-19-18(17)15-10-14(11-21)23-12-16(15)24-19/h2,5,10,12,26H,3-4,6-9,13H2,1H3,(H,22,24)
InChIKeySKULDVXDPWPPFB-UHFFFAOYSA-N
XLogP2.46
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile 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

13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 44546361
13-[[(2R)-morpholin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250247
13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58365199
12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58365204
13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53251988
13-[(3R)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250872
4-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 62491107
13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58365065
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 55205409
13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250548
12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266586
12-[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266637

Frequently Asked Questions

What is the IUPAC name of 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 53250554) is 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is CC1(COc2ccnc3[nH]c4cnc(C#N)cc4c23)CCN(CCO)CC1.
What is the InChIKey of 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is SKULDVXDPWPPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-20(3-6-25(7-4-20)8-9-26)13-27-17-2-5-22-19-18(17)15-10-14(11-21)23-12-16(15)24-19/h2,5,10,12,26H,3-4,6-9,13H2,1H3,(H,22,24).
What are the key properties of 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 365.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 53250554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).