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-(3-propan-2-ylpyrazol-1-yl)acetamide

C23H25N7O3 — CID 121265501

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-(3-propan-2-ylpyrazol-1-yl)acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1ccc(C(C)C)n1
InChIInChI=1S/C23H25N7O3/c1-13(2)16-6-7-29(28-16)9-20(31)27-17-5-4-14(8-19(17)32-3)30-18-11-33-10-15(18)21-22(30)23(24)26-12-25-21/h4-8,12-13H,9-11H2,1-3H3,(H,27,31)(H2,24,25,26)
InChIKeyFIMHISQBEFDIKY-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.00
Rot. Bonds6

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-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)acetamide (PubChem CID 121265501) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 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-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)acetamide
PubChem CID121265501
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
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-(3-propan-2-ylpyrazol-1-yl)acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1ccc(C(C)C)n1
InChIInChI=1S/C23H25N7O3/c1-13(2)16-6-7-29(28-16)9-20(31)27-17-5-4-14(8-19(17)32-3)30-18-11-33-10-15(18)21-22(30)23(24)26-12-25-21/h4-8,12-13H,9-11H2,1-3H3,(H,27,31)(H2,24,25,26)
InChIKeyFIMHISQBEFDIKY-UHFFFAOYSA-N
XLogP3.00
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.00
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-(3-propan-2-ylpyrazol-1-yl)acetamide with MolForge

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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-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)acetamide (CID 121265501) 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-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1ccc(C(C)C)n1.
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-(3-propan-2-ylpyrazol-1-yl)acetamide?
The InChIKey is FIMHISQBEFDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-13(2)16-6-7-29(28-16)9-20(31)27-17-5-4-14(8-19(17)32-3)30-18-11-33-10-15(18)21-22(30)23(24)26-12-25-21/h4-8,12-13H,9-11H2,1-3H3,(H,27,31)(H2,24,25,26).
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-(3-propan-2-ylpyrazol-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-(3-propan-2-ylpyrazol-1-yl)acetamide has a molecular weight of 447.50 g/mol, XLogP of 3.00, 6 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-(3-propan-2-ylpyrazol-1-yl)acetamide is sourced from PubChem (CID 121265501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).