(13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate

C29H23N3O3 — CID 135364614

IUPAC(13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate
SMILESCC(=O)Oc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc3c(n12)COc1ccccc1-3
InChIInChI=1S/C29H23N3O3/c1-19(33)35-29-24(17-21-12-6-3-7-13-21)31-28-23(16-20-10-4-2-5-11-20)30-27-22-14-8-9-15-26(22)34-18-25(27)32(28)29/h2-15H,16-18H2,1H3
InChIKeyQCYPWZNBWAOXKF-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.40
Rot. Bonds5

About (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate

(13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate (PubChem CID 135364614) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate.

Molecular Properties

Compound Name(13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate
PubChem CID135364614
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name(13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate
SMILESCC(=O)Oc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc3c(n12)COc1ccccc1-3
InChIInChI=1S/C29H23N3O3/c1-19(33)35-29-24(17-21-12-6-3-7-13-21)31-28-23(16-20-10-4-2-5-11-20)30-27-22-14-8-9-15-26(22)34-18-25(27)32(28)29/h2-15H,16-18H2,1H3
InChIKeyQCYPWZNBWAOXKF-UHFFFAOYSA-N
XLogP5.40
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate?
The IUPAC name of (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate (CID 135364614) is (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate.
What is the SMILES notation for (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate?
The canonical SMILES for (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate is CC(=O)Oc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc3c(n12)COc1ccccc1-3.
What is the InChIKey of (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate?
The InChIKey is QCYPWZNBWAOXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-19(33)35-29-24(17-21-12-6-3-7-13-21)31-28-23(16-20-10-4-2-5-11-20)30-27-22-14-8-9-15-26(22)34-18-25(27)32(28)29/h2-15H,16-18H2,1H3.
What are the key properties of (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate?
(13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate has a molecular weight of 461.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate is sourced from PubChem (CID 135364614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).