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

C24H28N2O4 — CID 57333162

IUPACmethyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](CC(C)=O)C=C[C@@]([C@@H](C)O)(C1)[C@H]23
InChIInChI=1S/C24H28N2O4/c1-14(27)12-16-8-9-23(15(2)28)13-17(21(29)30-3)20-24(10-11-26(16)22(23)24)18-6-4-5-7-19(18)25-20/h4-9,15-16,22,25,28H,10-13H2,1-3H3/t15-,16+,22+,23+,24+/m1/s1
InChIKeyYWUGGBANBSKBFA-YABKRHPISA-N
MW408.50 g/mol
LogP2.54
Rot. Bonds4

About methyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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 57333162) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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 CID57333162
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-15-(2-oxopropyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](CC(C)=O)C=C[C@@]([C@@H](C)O)(C1)[C@H]23
InChIInChI=1S/C24H28N2O4/c1-14(27)12-16-8-9-23(15(2)28)13-17(21(29)30-3)20-24(10-11-26(16)22(23)24)18-6-4-5-7-19(18)25-20/h4-9,15-16,22,25,28H,10-13H2,1-3H3/t15-,16+,22+,23+,24+/m1/s1
InChIKeyYWUGGBANBSKBFA-YABKRHPISA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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

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,15R,19R)-12-[(1R)-1-hydroxyethyl]-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,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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 57333162) is methyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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 COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](CC(C)=O)C=C[C@@]([C@@H](C)O)(C1)[C@H]23.
What is the InChIKey of methyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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 YWUGGBANBSKBFA-YABKRHPISA-N. The full InChI is InChI=1S/C24H28N2O4/c1-14(27)12-16-8-9-23(15(2)28)13-17(21(29)30-3)20-24(10-11-26(16)22(23)24)18-6-4-5-7-19(18)25-20/h4-9,15-16,22,25,28H,10-13H2,1-3H3/t15-,16+,22+,23+,24+/m1/s1.
What are the key properties of methyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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 408.50 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S,15R,19R)-12-[(1R)-1-hydroxyethyl]-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 57333162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).