methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

C24H28N2O3 — CID 14463025

IUPACmethyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=C[C@@H](CC(C)=O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
InChIInChI=1S/C24H28N2O3/c1-4-23-10-9-16(13-15(2)27)26-12-11-24(22(23)26)18-7-5-6-8-19(18)25-20(24)17(14-23)21(28)29-3/h5-10,16,22,25H,4,11-14H2,1-3H3/t16-,22-,23-,24-/m0/s1
InChIKeyJRXQFQWABJSNMW-GRYKHCQJSA-N
MW392.50 g/mol
LogP3.57
Rot. Bonds4

About methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (PubChem CID 14463025) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
PubChem CID14463025
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namemethyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=C[C@@H](CC(C)=O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
InChIInChI=1S/C24H28N2O3/c1-4-23-10-9-16(13-15(2)27)26-12-11-24(22(23)26)18-7-5-6-8-19(18)25-20(24)17(14-23)21(28)29-3/h5-10,16,22,25H,4,11-14H2,1-3H3/t16-,22-,23-,24-/m0/s1
InChIKeyJRXQFQWABJSNMW-GRYKHCQJSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The IUPAC name of methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (CID 14463025) is methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is CC[C@]12C=C[C@@H](CC(C)=O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32.
What is the InChIKey of methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The InChIKey is JRXQFQWABJSNMW-GRYKHCQJSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-23-10-9-16(13-15(2)27)26-12-11-24(22(23)26)18-7-5-6-8-19(18)25-20(24)17(14-23)21(28)29-3/h5-10,16,22,25H,4,11-14H2,1-3H3/t16-,22-,23-,24-/m0/s1.
What are the key properties of methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,15R,19S)-12-ethyl-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 14463025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).