N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide

C31H29N5O5 — CID 70855023

IUPACN-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cccc(COc2cccc(Oc3ccc(-n4c5c(c6ncnc(N)c64)C(C)OC5)cc3)c2)c1
InChIInChI=1S/C31H29N5O5/c1-19-28-26(16-39-19)36(30-29(28)33-18-34-31(30)32)22-9-11-23(12-10-22)41-25-8-4-7-24(14-25)40-15-20-5-3-6-21(13-20)35-27(37)17-38-2/h3-14,18-19H,15-17H2,1-2H3,(H,35,37)(H2,32,33,34)
InChIKeyRXUKHFKJFUOHFG-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.55
Rot. Bonds9

About N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide

N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide (PubChem CID 70855023) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide
PubChem CID70855023
Molecular FormulaC31H29N5O5
Molecular Weight551.60 g/mol
Exact Mass551.22
IUPAC NameN-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cccc(COc2cccc(Oc3ccc(-n4c5c(c6ncnc(N)c64)C(C)OC5)cc3)c2)c1
InChIInChI=1S/C31H29N5O5/c1-19-28-26(16-39-19)36(30-29(28)33-18-34-31(30)32)22-9-11-23(12-10-22)41-25-8-4-7-24(14-25)40-15-20-5-3-6-21(13-20)35-27(37)17-38-2/h3-14,18-19H,15-17H2,1-2H3,(H,35,37)(H2,32,33,34)
InChIKeyRXUKHFKJFUOHFG-UHFFFAOYSA-N
XLogP5.55
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide (CID 70855023) is N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1cccc(COc2cccc(Oc3ccc(-n4c5c(c6ncnc(N)c64)C(C)OC5)cc3)c2)c1.
What is the InChIKey of N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide?
The InChIKey is RXUKHFKJFUOHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5/c1-19-28-26(16-39-19)36(30-29(28)33-18-34-31(30)32)22-9-11-23(12-10-22)41-25-8-4-7-24(14-25)40-15-20-5-3-6-21(13-20)35-27(37)17-38-2/h3-14,18-19H,15-17H2,1-2H3,(H,35,37)(H2,32,33,34).
What are the key properties of N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide?
N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide has a molecular weight of 551.60 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[4-(9-amino-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenoxy]phenoxy]methyl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 70855023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).