2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate

C37H33N7O4S2 — CID 138666876

IUPAC2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1cc2c(s1)-c1sc(/C=C(/C#N)c3nc4ccccc4o3)cc1C2(C)C
InChIInChI=1S/C37H33N7O4S2/c1-37(2)26-17-25(16-24(19-38)34-42-28-6-4-5-7-29(28)48-34)49-32(26)33-27(37)18-31(50-33)44(3)14-15-46-36(45)41-20-22-8-10-23(11-9-22)21-47-35-40-13-12-30(39)43-35/h4-13,16-18H,14-15,20-21H2,1-3H3,(H,41,45)(H2,39,40,43)/b24-16-
InChIKeyPFORFCQDVOEZQR-JLPGSUDCSA-N
MW703.85 g/mol
LogP7.64
Rot. Bonds11

About 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate

2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138666876) has the molecular formula C37H33N7O4S2 and a molecular weight of 703.85 g/mol. Its IUPAC name is 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
PubChem CID138666876
Molecular FormulaC37H33N7O4S2
Molecular Weight703.85 g/mol
Exact Mass703.20
IUPAC Name2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1cc2c(s1)-c1sc(/C=C(/C#N)c3nc4ccccc4o3)cc1C2(C)C
InChIInChI=1S/C37H33N7O4S2/c1-37(2)26-17-25(16-24(19-38)34-42-28-6-4-5-7-29(28)48-34)49-32(26)33-27(37)18-31(50-33)44(3)14-15-46-36(45)41-20-22-8-10-23(11-9-22)21-47-35-40-13-12-30(39)43-35/h4-13,16-18H,14-15,20-21H2,1-3H3,(H,41,45)(H2,39,40,43)/b24-16-
InChIKeyPFORFCQDVOEZQR-JLPGSUDCSA-N
XLogP7.64
TPSA152.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate 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 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?
The IUPAC name of 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (CID 138666876) is 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1cc2c(s1)-c1sc(/C=C(/C#N)c3nc4ccccc4o3)cc1C2(C)C.
What is the InChIKey of 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?
The InChIKey is PFORFCQDVOEZQR-JLPGSUDCSA-N. The full InChI is InChI=1S/C37H33N7O4S2/c1-37(2)26-17-25(16-24(19-38)34-42-28-6-4-5-7-29(28)48-34)49-32(26)33-27(37)18-31(50-33)44(3)14-15-46-36(45)41-20-22-8-10-23(11-9-22)21-47-35-40-13-12-30(39)43-35/h4-13,16-18H,14-15,20-21H2,1-3H3,(H,41,45)(H2,39,40,43)/b24-16-.
What are the key properties of 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?
2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 703.85 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138666876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).