benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate

C24H26N2O2 — CID 135017627

IUPACbenzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate
SMILESCCC1[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]1c1c([nH]c3ccccc13)C2
InChIInChI=1S/C24H26N2O2/c1-2-18-17-12-13-26(24(27)28-15-16-8-4-3-5-9-16)23(18)22-19-10-6-7-11-20(19)25-21(22)14-17/h3-11,17-18,23,25H,2,12-15H2,1H3/t17-,18?,23-/m1/s1
InChIKeyKZPHYAZOBAAROG-JIUDAOPXSA-N
MW374.48 g/mol
LogP5.45
Rot. Bonds3

About benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate

benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate (PubChem CID 135017627) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate
PubChem CID135017627
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Namebenzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate
SMILESCCC1[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]1c1c([nH]c3ccccc13)C2
InChIInChI=1S/C24H26N2O2/c1-2-18-17-12-13-26(24(27)28-15-16-8-4-3-5-9-16)23(18)22-19-10-6-7-11-20(19)25-21(22)14-17/h3-11,17-18,23,25H,2,12-15H2,1H3/t17-,18?,23-/m1/s1
InChIKeyKZPHYAZOBAAROG-JIUDAOPXSA-N
XLogP5.45
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate?
The IUPAC name of benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate (CID 135017627) is benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate.
What is the SMILES notation for benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate?
The canonical SMILES for benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate is CCC1[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]1c1c([nH]c3ccccc13)C2.
What is the InChIKey of benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate?
The InChIKey is KZPHYAZOBAAROG-JIUDAOPXSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-18-17-12-13-26(24(27)28-15-16-8-4-3-5-9-16)23(18)22-19-10-6-7-11-20(19)25-21(22)14-17/h3-11,17-18,23,25H,2,12-15H2,1H3/t17-,18?,23-/m1/s1.
What are the key properties of benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate?
benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,12R)-16-ethyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene-15-carboxylate is sourced from PubChem (CID 135017627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).