benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate

C25H25BrN4O3 — CID 58365159

IUPACbenzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate
SMILESCCN1CCC(Oc2cncc3c2c2cc(Br)cnc2n3C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H25BrN4O3/c1-2-29-10-8-19(9-11-29)33-22-15-27-14-21-23(22)20-12-18(26)13-28-24(20)30(21)25(31)32-16-17-6-4-3-5-7-17/h3-7,12-15,19H,2,8-11,16H2,1H3
InChIKeyUFNNVEFJHJRPDD-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.39
Rot. Bonds5

About benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate

benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate (PubChem CID 58365159) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate
PubChem CID58365159
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Namebenzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate
SMILESCCN1CCC(Oc2cncc3c2c2cc(Br)cnc2n3C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H25BrN4O3/c1-2-29-10-8-19(9-11-29)33-22-15-27-14-21-23(22)20-12-18(26)13-28-24(20)30(21)25(31)32-16-17-6-4-3-5-7-17/h3-7,12-15,19H,2,8-11,16H2,1H3
InChIKeyUFNNVEFJHJRPDD-UHFFFAOYSA-N
XLogP5.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate?
The IUPAC name of benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate (CID 58365159) is benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate.
What is the SMILES notation for benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate?
The canonical SMILES for benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate is CCN1CCC(Oc2cncc3c2c2cc(Br)cnc2n3C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate?
The InChIKey is UFNNVEFJHJRPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-2-29-10-8-19(9-11-29)33-22-15-27-14-21-23(22)20-12-18(26)13-28-24(20)30(21)25(31)32-16-17-6-4-3-5-7-17/h3-7,12-15,19H,2,8-11,16H2,1H3.
What are the key properties of benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate?
benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate has a molecular weight of 509.40 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-bromo-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-8-carboxylate is sourced from PubChem (CID 58365159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).