N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide

C23H25N9O3 — CID 54584599

IUPACN-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide
SMILESNCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C23H25N9O3/c24-9-10-26-19(33)14-35-16-7-5-15(6-8-16)3-1-11-31-21-17(13-27-31)22-28-20(18-4-2-12-34-18)30-32(22)23(25)29-21/h2,4-8,12-13H,1,3,9-11,14,24H2,(H2,25,29)(H,26,33)
InChIKeyOLHYFYRMZTYSBT-UHFFFAOYSA-N
MW475.51 g/mol
LogP1.40
Rot. Bonds10

About N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide

N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide (PubChem CID 54584599) has the molecular formula C23H25N9O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide
PubChem CID54584599
Molecular FormulaC23H25N9O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC NameN-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide
SMILESNCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C23H25N9O3/c24-9-10-26-19(33)14-35-16-7-5-15(6-8-16)3-1-11-31-21-17(13-27-31)22-28-20(18-4-2-12-34-18)30-32(22)23(25)29-21/h2,4-8,12-13H,1,3,9-11,14,24H2,(H2,25,29)(H,26,33)
InChIKeyOLHYFYRMZTYSBT-UHFFFAOYSA-N
XLogP1.40
TPSA164.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide (CID 54584599) is N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide is NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide?
The InChIKey is OLHYFYRMZTYSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O3/c24-9-10-26-19(33)14-35-16-7-5-15(6-8-16)3-1-11-31-21-17(13-27-31)22-28-20(18-4-2-12-34-18)30-32(22)23(25)29-21/h2,4-8,12-13H,1,3,9-11,14,24H2,(H2,25,29)(H,26,33).
What are the key properties of N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide?
N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide has a molecular weight of 475.51 g/mol, XLogP of 1.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetamide is sourced from PubChem (CID 54584599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).