methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

C22H28N2O2 — CID 11210355

IUPACmethyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)N(C)c1ccccc14)[C@@H]32
InChIInChI=1S/C22H28N2O2/c1-4-21-10-7-12-24-13-11-22(20(21)24)16-8-5-6-9-17(16)23(2)18(22)15(14-21)19(25)26-3/h5-6,8-9,20H,4,7,10-14H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyZGZYTLPCBNDYNE-FKBYEOEOSA-N
MW352.48 g/mol
LogP3.47
Rot. Bonds2

About methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 11210355) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID11210355
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Namemethyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)N(C)c1ccccc14)[C@@H]32
InChIInChI=1S/C22H28N2O2/c1-4-21-10-7-12-24-13-11-22(20(21)24)16-8-5-6-9-17(16)23(2)18(22)15(14-21)19(25)26-3/h5-6,8-9,20H,4,7,10-14H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyZGZYTLPCBNDYNE-FKBYEOEOSA-N
XLogP3.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (CID 11210355) is methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)N(C)c1ccccc14)[C@@H]32.
What is the InChIKey of methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is ZGZYTLPCBNDYNE-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-21-10-7-12-24-13-11-22(20(21)24)16-8-5-6-9-17(16)23(2)18(22)15(14-21)19(25)26-3/h5-6,8-9,20H,4,7,10-14H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 11210355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).