ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate

C22H26N2O2 — CID 56953704

IUPACethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2CC[C@H]3c4[nH]c5ccccc5c4CCN3[C@H]2CC1
InChIInChI=1S/C22H26N2O2/c1-2-26-22(25)15-8-9-19-14(13-15)7-10-20-21-17(11-12-24(19)20)16-5-3-4-6-18(16)23-21/h3-6,13-14,19-20,23H,2,7-12H2,1H3/t14-,19-,20-/m0/s1
InChIKeyOXLQUZBHMDWHRJ-GKCIPKSASA-N
MW350.46 g/mol
LogP4.13
Rot. Bonds2

About ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate

ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate (PubChem CID 56953704) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate.

Molecular Properties

Compound Nameethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate
PubChem CID56953704
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Nameethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2CC[C@H]3c4[nH]c5ccccc5c4CCN3[C@H]2CC1
InChIInChI=1S/C22H26N2O2/c1-2-26-22(25)15-8-9-19-14(13-15)7-10-20-21-17(11-12-24(19)20)16-5-3-4-6-18(16)23-21/h3-6,13-14,19-20,23H,2,7-12H2,1H3/t14-,19-,20-/m0/s1
InChIKeyOXLQUZBHMDWHRJ-GKCIPKSASA-N
XLogP4.13
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate?
The IUPAC name of ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate (CID 56953704) is ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate.
What is the SMILES notation for ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate?
The canonical SMILES for ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate is CCOC(=O)C1=C[C@@H]2CC[C@H]3c4[nH]c5ccccc5c4CCN3[C@H]2CC1.
What is the InChIKey of ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate?
The InChIKey is OXLQUZBHMDWHRJ-GKCIPKSASA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-26-22(25)15-8-9-19-14(13-15)7-10-20-21-17(11-12-24(19)20)16-5-3-4-6-18(16)23-21/h3-6,13-14,19-20,23H,2,7-12H2,1H3/t14-,19-,20-/m0/s1.
What are the key properties of ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate?
ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate is sourced from PubChem (CID 56953704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).