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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide

C24H23N5O3 — CID 121265806

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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C
InChIInChI=1S/C24H23N5O3/c1-14-9-15(3-8-20(14)31-2)10-21(30)28-16-4-6-17(7-5-16)29-19-12-32-11-18(19)22-23(29)24(25)27-13-26-22/h3-9,13H,10-12H2,1-2H3,(H,28,30)(H2,25,26,27)
InChIKeyBLIZIYXWDANWKD-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.53
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)phenyl]-2-(4-methoxy-3-methylphenyl)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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide (PubChem CID 121265806) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 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)phenyl]-2-(4-methoxy-3-methylphenyl)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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide
PubChem CID121265806
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C
InChIInChI=1S/C24H23N5O3/c1-14-9-15(3-8-20(14)31-2)10-21(30)28-16-4-6-17(7-5-16)29-19-12-32-11-18(19)22-23(29)24(25)27-13-26-22/h3-9,13H,10-12H2,1-2H3,(H,28,30)(H2,25,26,27)
InChIKeyBLIZIYXWDANWKD-UHFFFAOYSA-N
XLogP3.53
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)phenyl]-2-(4-methoxy-3-methylphenyl)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)phenyl]-2-(4-methoxy-3-methylphenyl)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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide (CID 121265806) 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)phenyl]-2-(4-methoxy-3-methylphenyl)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)phenyl]-2-(4-methoxy-3-methylphenyl)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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C.
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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide?
The InChIKey is BLIZIYXWDANWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-14-9-15(3-8-20(14)31-2)10-21(30)28-16-4-6-17(7-5-16)29-19-12-32-11-18(19)22-23(29)24(25)27-13-26-22/h3-9,13H,10-12H2,1-2H3,(H,28,30)(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)phenyl]-2-(4-methoxy-3-methylphenyl)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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide has a molecular weight of 429.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide is sourced from PubChem (CID 121265806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).