ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate

C22H21NO4 — CID 100924879

IUPACethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1[C@@H]1C[C@H]2c2c1c(OC)c1ccccc1c2OC
InChIInChI=1S/C22H21NO4/c1-4-27-22(24)19-16-14-9-13(15(16)10-23-19)17-18(14)21(26-3)12-8-6-5-7-11(12)20(17)25-2/h5-8,10,13-14,23H,4,9H2,1-3H3/t13-,14+/m1/s1
InChIKeyVPBNGLPIZVNWGU-KGLIPLIRSA-N
MW363.41 g/mol
LogP4.34
Rot. Bonds4

About ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate

ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate (PubChem CID 100924879) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate.

Molecular Properties

Compound Nameethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
PubChem CID100924879
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nameethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1[C@@H]1C[C@H]2c2c1c(OC)c1ccccc1c2OC
InChIInChI=1S/C22H21NO4/c1-4-27-22(24)19-16-14-9-13(15(16)10-23-19)17-18(14)21(26-3)12-8-6-5-7-11(12)20(17)25-2/h5-8,10,13-14,23H,4,9H2,1-3H3/t13-,14+/m1/s1
InChIKeyVPBNGLPIZVNWGU-KGLIPLIRSA-N
XLogP4.34
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-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 ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate?
The IUPAC name of ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate (CID 100924879) is ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate.
What is the SMILES notation for ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate?
The canonical SMILES for ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate is CCOC(=O)c1[nH]cc2c1[C@@H]1C[C@H]2c2c1c(OC)c1ccccc1c2OC.
What is the InChIKey of ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate?
The InChIKey is VPBNGLPIZVNWGU-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H21NO4/c1-4-27-22(24)19-16-14-9-13(15(16)10-23-19)17-18(14)21(26-3)12-8-6-5-7-11(12)20(17)25-2/h5-8,10,13-14,23H,4,9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate?
ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate is sourced from PubChem (CID 100924879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).