benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate

C25H26N2O3 — CID 10597245

IUPACbenzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESC=C[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H]2c3c(c4cc(OC)ccc4n3C)CCN12
InChIInChI=1S/C25H26N2O3/c1-4-20-22(25(28)30-15-16-8-6-5-7-9-16)24-23-18(12-13-27(20)24)19-14-17(29-3)10-11-21(19)26(23)2/h4-11,14,20,22,24H,1,12-13,15H2,2-3H3/t20-,22-,24+/m1/s1
InChIKeySNEDQPKMYNHZLM-BKULYWANSA-N
MW402.49 g/mol
LogP4.01
Rot. Bonds5

About benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate

benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate (PubChem CID 10597245) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate.

Molecular Properties

Compound Namebenzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
PubChem CID10597245
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namebenzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESC=C[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H]2c3c(c4cc(OC)ccc4n3C)CCN12
InChIInChI=1S/C25H26N2O3/c1-4-20-22(25(28)30-15-16-8-6-5-7-9-16)24-23-18(12-13-27(20)24)19-14-17(29-3)10-11-21(19)26(23)2/h4-11,14,20,22,24H,1,12-13,15H2,2-3H3/t20-,22-,24+/m1/s1
InChIKeySNEDQPKMYNHZLM-BKULYWANSA-N
XLogP4.01
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate?
The IUPAC name of benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate (CID 10597245) is benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate.
What is the SMILES notation for benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate?
The canonical SMILES for benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate is C=C[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H]2c3c(c4cc(OC)ccc4n3C)CCN12.
What is the InChIKey of benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate?
The InChIKey is SNEDQPKMYNHZLM-BKULYWANSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-4-20-22(25(28)30-15-16-8-6-5-7-9-16)24-23-18(12-13-27(20)24)19-14-17(29-3)10-11-21(19)26(23)2/h4-11,14,20,22,24H,1,12-13,15H2,2-3H3/t20-,22-,24+/m1/s1.
What are the key properties of benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate?
benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (10S,11R,12R)-12-ethenyl-4-methoxy-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate is sourced from PubChem (CID 10597245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).