15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C21H25N3O4 — CID 146444248

IUPAC15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)COCCCCn1c(C(=O)O)c(CCO)c3cccc-2c31
InChIInChI=1S/C21H25N3O4/c1-13-18-16-7-5-6-14-15(8-10-25)20(21(26)27)24(19(14)16)9-3-4-11-28-12-17(18)22-23(13)2/h5-7,25H,3-4,8-12H2,1-2H3,(H,26,27)
InChIKeySNERYPWOEURAKF-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.89
Rot. Bonds3

About 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 146444248) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID146444248
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)COCCCCn1c(C(=O)O)c(CCO)c3cccc-2c31
InChIInChI=1S/C21H25N3O4/c1-13-18-16-7-5-6-14-15(8-10-25)20(21(26)27)24(19(14)16)9-3-4-11-28-12-17(18)22-23(13)2/h5-7,25H,3-4,8-12H2,1-2H3,(H,26,27)
InChIKeySNERYPWOEURAKF-UHFFFAOYSA-N
XLogP2.89
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid 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 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 146444248) is 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1C)COCCCCn1c(C(=O)O)c(CCO)c3cccc-2c31.
What is the InChIKey of 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is SNERYPWOEURAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-18-16-7-5-6-14-15(8-10-25)20(21(26)27)24(19(14)16)9-3-4-11-28-12-17(18)22-23(13)2/h5-7,25H,3-4,8-12H2,1-2H3,(H,26,27).
What are the key properties of 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-hydroxyethyl)-3,4-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 146444248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).