2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide

C33H45N10O7+ — CID 162639700

IUPAC2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
SMILESCOCCOCCOCCOCCNC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)[n+]3[nH]c(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C33H44N10O7/c1-45-17-18-47-21-22-48-20-19-46-16-8-35-29(44)24-50-26-6-4-25(5-7-26)41-12-9-40(10-13-41)11-14-42-31-27(23-36-42)32-37-30(28-3-2-15-49-28)39-43(32)33(34)38-31/h2-7,15,23H,8-14,16-22,24H2,1H3,(H3,34,35,36,37,38,39,44)/p+1
InChIKeyQAPRNNMMIXKKRM-UHFFFAOYSA-O
MW693.79 g/mol
LogP0.75
Rot. Bonds20

About 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide

2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide (PubChem CID 162639700) has the molecular formula C33H45N10O7+ and a molecular weight of 693.79 g/mol. Its IUPAC name is 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
PubChem CID162639700
Molecular FormulaC33H45N10O7+
Molecular Weight693.79 g/mol
Exact Mass693.35
IUPAC Name2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
SMILESCOCCOCCOCCOCCNC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)[n+]3[nH]c(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C33H44N10O7/c1-45-17-18-47-21-22-48-20-19-46-16-8-35-29(44)24-50-26-6-4-25(5-7-26)41-12-9-40(10-13-41)11-14-42-31-27(23-36-42)32-37-30(28-3-2-15-49-28)39-43(32)33(34)38-31/h2-7,15,23H,8-14,16-22,24H2,1H3,(H3,34,35,36,37,38,39,44)/p+1
InChIKeyQAPRNNMMIXKKRM-UHFFFAOYSA-O
XLogP0.75
TPSA184.38 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.79
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide (CID 162639700) is 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide is COCCOCCOCCOCCNC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)[n+]3[nH]c(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is QAPRNNMMIXKKRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44N10O7/c1-45-17-18-47-21-22-48-20-19-46-16-8-35-29(44)24-50-26-6-4-25(5-7-26)41-12-9-40(10-13-41)11-14-42-31-27(23-36-42)32-37-30(28-3-2-15-49-28)39-43(32)33(34)38-31/h2-7,15,23H,8-14,16-22,24H2,1H3,(H3,34,35,36,37,38,39,44)/p+1.
What are the key properties of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide?
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 693.79 g/mol, XLogP of 0.75, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,8,10,11-pentaza-6-azoniatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 162639700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).