1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea

C19H20N6O2 — CID 123521332

IUPAC1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea
SMILESCC(=O)N1CCc2nc(NC(=O)NC(C)c3ccccc3)cc3[nH]nc1c23
InChIInChI=1S/C19H20N6O2/c1-11(13-6-4-3-5-7-13)20-19(27)22-16-10-15-17-14(21-16)8-9-25(12(2)26)18(17)24-23-15/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)(H2,20,21,22,27)
InChIKeyZDEMPTKMUVCMJJ-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.75
Rot. Bonds3

About 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea

1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea (PubChem CID 123521332) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea
PubChem CID123521332
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea
SMILESCC(=O)N1CCc2nc(NC(=O)NC(C)c3ccccc3)cc3[nH]nc1c23
InChIInChI=1S/C19H20N6O2/c1-11(13-6-4-3-5-7-13)20-19(27)22-16-10-15-17-14(21-16)8-9-25(12(2)26)18(17)24-23-15/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)(H2,20,21,22,27)
InChIKeyZDEMPTKMUVCMJJ-UHFFFAOYSA-N
XLogP2.75
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123166578
1-[3-(4-hydroxypiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118380878
1-[3-methoxy-4-(methylaminomethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118365096
1-(4-amino-6-ethyl-5-imino-7,8-dihydro-1,6-naphthyridin-2-yl)-3-(1-phenylethyl)urea
CID 135293200
1-[4-[(dimethylamino)methyl]-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123564301
1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 122636820
1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea
CID 137029817
1-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555465
1-[3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555391
1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea
CID 123207997
1-(7-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-[(1R)-1-phenylethyl]urea
CID 145106159
1-[3-(cyclohexylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118381040

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea?
The IUPAC name of 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea (CID 123521332) is 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea?
The canonical SMILES for 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea is CC(=O)N1CCc2nc(NC(=O)NC(C)c3ccccc3)cc3[nH]nc1c23.
What is the InChIKey of 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea?
The InChIKey is ZDEMPTKMUVCMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-11(13-6-4-3-5-7-13)20-19(27)22-16-10-15-17-14(21-16)8-9-25(12(2)26)18(17)24-23-15/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)(H2,20,21,22,27).
What are the key properties of 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea?
1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea has a molecular weight of 364.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 123521332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).