6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

C22H23N3O4 — CID 89426800

IUPAC6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESC=CCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C22H23N3O4/c1-3-7-23-11-14-8-13-9-16-12(10-17(13)25(14)2)5-4-6-15-19(16)24-21(27)18(20(15)26)22(28)29/h3,8-10,23H,1,4-7,11H2,2H3,(H,28,29)(H2,24,26,27)
InChIKeyYICWVXZNUHCUTO-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.70
Rot. Bonds5

About 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (PubChem CID 89426800) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
PubChem CID89426800
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESC=CCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C22H23N3O4/c1-3-7-23-11-14-8-13-9-16-12(10-17(13)25(14)2)5-4-6-15-19(16)24-21(27)18(20(15)26)22(28)29/h3,8-10,23H,1,4-7,11H2,2H3,(H,28,29)(H2,24,26,27)
InChIKeyYICWVXZNUHCUTO-UHFFFAOYSA-N
XLogP2.70
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-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 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The IUPAC name of 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (CID 89426800) is 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is C=CCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The InChIKey is YICWVXZNUHCUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-7-23-11-14-8-13-9-16-12(10-17(13)25(14)2)5-4-6-15-19(16)24-21(27)18(20(15)26)22(28)29/h3,8-10,23H,1,4-7,11H2,2H3,(H,28,29)(H2,24,26,27).
What are the key properties of 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 89426800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).