N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide

C24H27N7O3 — CID 121265492

IUPACN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C24H27N7O3/c1-24(2,3)14-8-28-30(9-14)10-20(32)29-17-6-5-15(7-19(17)33-4)31-18-12-34-11-16(18)21-22(31)23(25)27-13-26-21/h5-9,13H,10-12H2,1-4H3,(H,29,32)(H2,25,26,27)
InChIKeyCVHMGWWPPKMLTJ-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.17
Rot. Bonds5

About N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide (PubChem CID 121265492) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide
PubChem CID121265492
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC NameN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C24H27N7O3/c1-24(2,3)14-8-28-30(9-14)10-20(32)29-17-6-5-15(7-19(17)33-4)31-18-12-34-11-16(18)21-22(31)23(25)27-13-26-21/h5-9,13H,10-12H2,1-4H3,(H,29,32)(H2,25,26,27)
InChIKeyCVHMGWWPPKMLTJ-UHFFFAOYSA-N
XLogP3.17
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide 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 N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide?
The IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide (CID 121265492) is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide?
The InChIKey is CVHMGWWPPKMLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(2,3)14-8-28-30(9-14)10-20(32)29-17-6-5-15(7-19(17)33-4)31-18-12-34-11-16(18)21-22(31)23(25)27-13-26-21/h5-9,13H,10-12H2,1-4H3,(H,29,32)(H2,25,26,27).
What are the key properties of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide?
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide has a molecular weight of 461.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(4-tert-butylpyrazol-1-yl)acetamide is sourced from PubChem (CID 121265492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).