1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione

C19H25N7O5 — CID 158812050

IUPAC1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione
SMILESCCN1CCN(C(=O)CC/C(=N\C)[C@@H]2c3c(cnn3C)[C@@H]3CN2C(=O)N3O)C(=O)C1=O
InChIInChI=1S/C19H25N7O5/c1-4-23-7-8-24(18(29)17(23)28)14(27)6-5-12(20-2)16-15-11(9-21-22(15)3)13-10-25(16)19(30)26(13)31/h9,13,16,31H,4-8,10H2,1-3H3/b20-12+/t13-,16+/m0/s1
InChIKeyQTTFSPRAKSGDSX-WKARSFIWSA-N
MW431.45 g/mol
LogP-0.29
Rot. Bonds5

About 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione

1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione (PubChem CID 158812050) has the molecular formula C19H25N7O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione
PubChem CID158812050
Molecular FormulaC19H25N7O5
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione
SMILESCCN1CCN(C(=O)CC/C(=N\C)[C@@H]2c3c(cnn3C)[C@@H]3CN2C(=O)N3O)C(=O)C1=O
InChIInChI=1S/C19H25N7O5/c1-4-23-7-8-24(18(29)17(23)28)14(27)6-5-12(20-2)16-15-11(9-21-22(15)3)13-10-25(16)19(30)26(13)31/h9,13,16,31H,4-8,10H2,1-3H3/b20-12+/t13-,16+/m0/s1
InChIKeyQTTFSPRAKSGDSX-WKARSFIWSA-N
XLogP-0.29
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione 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 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione (CID 158812050) is 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione is CCN1CCN(C(=O)CC/C(=N\C)[C@@H]2c3c(cnn3C)[C@@H]3CN2C(=O)N3O)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione?
The InChIKey is QTTFSPRAKSGDSX-WKARSFIWSA-N. The full InChI is InChI=1S/C19H25N7O5/c1-4-23-7-8-24(18(29)17(23)28)14(27)6-5-12(20-2)16-15-11(9-21-22(15)3)13-10-25(16)19(30)26(13)31/h9,13,16,31H,4-8,10H2,1-3H3/b20-12+/t13-,16+/m0/s1.
What are the key properties of 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione?
1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione has a molecular weight of 431.45 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-4-methyliminobutanoyl]piperazine-2,3-dione is sourced from PubChem (CID 158812050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).