N-[2-(2-aminoethylamino)ethyl]-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

C25H30N10O3 — CID 54582654

IUPACN-[2-(2-aminoethylamino)ethyl]-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
SMILESNCCNCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C25H30N10O3/c26-9-10-28-11-12-29-21(36)16-38-18-7-5-17(6-8-18)3-1-13-34-23-19(15-30-34)24-31-22(20-4-2-14-37-20)33-35(24)25(27)32-23/h2,4-8,14-15,28H,1,3,9-13,16,26H2,(H2,27,32)(H,29,36)
InChIKeyFVDKKXZJHQXIAF-UHFFFAOYSA-N
MW518.58 g/mol
LogP0.99
Rot. Bonds13

About N-[2-(2-aminoethylamino)ethyl]-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-(2-aminoethylamino)ethyl]-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 54582654) has the molecular formula C25H30N10O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[2-(2-aminoethylamino)ethyl]-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-(2-aminoethylamino)ethyl]-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 CID54582654
Molecular FormulaC25H30N10O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC NameN-[2-(2-aminoethylamino)ethyl]-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
SMILESNCCNCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C25H30N10O3/c26-9-10-28-11-12-29-21(36)16-38-18-7-5-17(6-8-18)3-1-13-34-23-19(15-30-34)24-31-22(20-4-2-14-37-20)33-35(24)25(27)32-23/h2,4-8,14-15,28H,1,3,9-13,16,26H2,(H2,27,32)(H,29,36)
InChIKeyFVDKKXZJHQXIAF-UHFFFAOYSA-N
XLogP0.99
TPSA176.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(2-aminoethylamino)ethyl]-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

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-[2-(2-aminoethylamino)ethyl]-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-(2-aminoethylamino)ethyl]-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 54582654) is N-[2-(2-aminoethylamino)ethyl]-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-(2-aminoethylamino)ethyl]-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-(2-aminoethylamino)ethyl]-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 NCCNCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of N-[2-(2-aminoethylamino)ethyl]-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 FVDKKXZJHQXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O3/c26-9-10-28-11-12-29-21(36)16-38-18-7-5-17(6-8-18)3-1-13-34-23-19(15-30-34)24-31-22(20-4-2-14-37-20)33-35(24)25(27)32-23/h2,4-8,14-15,28H,1,3,9-13,16,26H2,(H2,27,32)(H,29,36).
What are the key properties of N-[2-(2-aminoethylamino)ethyl]-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-(2-aminoethylamino)ethyl]-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 518.58 g/mol, XLogP of 0.99, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylamino)ethyl]-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 54582654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).