1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol

C23H25N7O3 — CID 20703341

IUPAC1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol
SMILESCCn1ncc2c3c(NCc4ccc5c(c4)OCO5)nnc(N4CCC(O)CC4)c3cnc21
InChIInChI=1S/C23H25N7O3/c1-2-30-22-17(12-26-30)20-16(11-25-22)23(29-7-5-15(31)6-8-29)28-27-21(20)24-10-14-3-4-18-19(9-14)33-13-32-18/h3-4,9,11-12,15,31H,2,5-8,10,13H2,1H3,(H,24,27)
InChIKeyZTGHFIVCJDJJDG-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.70
Rot. Bonds5

About 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol

1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol (PubChem CID 20703341) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol
PubChem CID20703341
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol
SMILESCCn1ncc2c3c(NCc4ccc5c(c4)OCO5)nnc(N4CCC(O)CC4)c3cnc21
InChIInChI=1S/C23H25N7O3/c1-2-30-22-17(12-26-30)20-16(11-25-22)23(29-7-5-15(31)6-8-29)28-27-21(20)24-10-14-3-4-18-19(9-14)33-13-32-18/h3-4,9,11-12,15,31H,2,5-8,10,13H2,1H3,(H,24,27)
InChIKeyZTGHFIVCJDJJDG-UHFFFAOYSA-N
XLogP2.70
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol with MolForge

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Related Compounds

Ret-IN-3
CID 146018674
1-[9-(3-Chloro-4-methoxy-benzylamino)-3-ethyl-3H-2,3,4,7,8-pentaaza-cyclopenta[a]naphthalen-6-yl]-piperidin-4-ol
CID 10983515
3-(3,4-dimethoxyphenyl)-5-N-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 145946131
3-[[5-(1,3-Benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol
CID 118706214
3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 24866033
2-[[3-(1,3-Benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 24866217
N-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 24994207
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1304420
US10336761, Example 294
CID 126484441
7-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(piperidin-1-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-amine
CID 46887946
3-(1,3-benzodioxol-5-yl)-N-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 155510459
3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155526700

Frequently Asked Questions

What is the IUPAC name of 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol?
The IUPAC name of 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol (CID 20703341) is 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol.
What is the SMILES notation for 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol?
The canonical SMILES for 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol is CCn1ncc2c3c(NCc4ccc5c(c4)OCO5)nnc(N4CCC(O)CC4)c3cnc21.
What is the InChIKey of 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol?
The InChIKey is ZTGHFIVCJDJJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-2-30-22-17(12-26-30)20-16(11-25-22)23(29-7-5-15(31)6-8-29)28-27-21(20)24-10-14-3-4-18-19(9-14)33-13-32-18/h3-4,9,11-12,15,31H,2,5-8,10,13H2,1H3,(H,24,27).
What are the key properties of 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol?
1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol has a molecular weight of 447.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-(1,3-benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol is sourced from PubChem (CID 20703341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).