methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate

C21H26N2O3 — CID 10665837

IUPACmethyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
SMILESCC[C@@H]1CN(CC=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2n(C)c2ccccc12
InChIInChI=1S/C21H26N2O3/c1-4-13-12-23(9-10-24)17-11-15(13)19(21(25)26-3)18-14-7-5-6-8-16(14)22(2)20(17)18/h5-8,10,13,15,17,19H,4,9,11-12H2,1-3H3/t13-,15+,17+,19+/m1/s1
InChIKeyJEXSJHZEMJAZRF-UJNZZBMASA-N
MW354.45 g/mol
LogP3.04
Rot. Bonds4

About methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate

methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate (PubChem CID 10665837) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
PubChem CID10665837
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
SMILESCC[C@@H]1CN(CC=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2n(C)c2ccccc12
InChIInChI=1S/C21H26N2O3/c1-4-13-12-23(9-10-24)17-11-15(13)19(21(25)26-3)18-14-7-5-6-8-16(14)22(2)20(17)18/h5-8,10,13,15,17,19H,4,9,11-12H2,1-3H3/t13-,15+,17+,19+/m1/s1
InChIKeyJEXSJHZEMJAZRF-UJNZZBMASA-N
XLogP3.04
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate?
The IUPAC name of methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate (CID 10665837) is methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate?
The canonical SMILES for methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate is CC[C@@H]1CN(CC=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2n(C)c2ccccc12.
What is the InChIKey of methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate?
The InChIKey is JEXSJHZEMJAZRF-UJNZZBMASA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-13-12-23(9-10-24)17-11-15(13)19(21(25)26-3)18-14-7-5-6-8-16(14)22(2)20(17)18/h5-8,10,13,15,17,19H,4,9,11-12H2,1-3H3/t13-,15+,17+,19+/m1/s1.
What are the key properties of methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate?
methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate is sourced from PubChem (CID 10665837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).