tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium

C54H46N18O10P+ — CID 166001950

IUPACtris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6ccc(N)c(C(C)=O)c6)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6ccc(N)c(C(C)=O)c6)c6c(N)noc56)cn4)c3)c3onc(N)c23)ccc1N
InChIInChI=1S/C54H45N18O10P/c1-25(73)34-10-28(4-7-40(34)55)46-43-49(80-67-52(43)58)37(16-61-46)31-13-64-70(19-31)22-77-83(76,78-23-71-20-32(14-65-71)38-17-62-47(44-50(38)81-68-53(44)59)29-5-8-41(56)35(11-29)26(2)74)79-24-72-21-33(15-66-72)39-18-63-48(45-51(39)82-69-54(45)60)30-6-9-42(57)36(12-30)27(3)75/h4-21,76H,22-24H2,1-3H3,(H11-,55,56,57,58,59,60,61,62,63,67,68,69,73,74,75)/p+1
InChIKeyCBBKYBSVMQNTNZ-UHFFFAOYSA-O
MW1138.05 g/mol
LogP7.98
Rot. Bonds18

About tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium

tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium (PubChem CID 166001950) has the molecular formula C54H46N18O10P+ and a molecular weight of 1138.05 g/mol. Its IUPAC name is tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
PubChem CID166001950
Molecular FormulaC54H46N18O10P+
Molecular Weight1138.05 g/mol
Exact Mass1137.34
IUPAC Nametris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6ccc(N)c(C(C)=O)c6)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6ccc(N)c(C(C)=O)c6)c6c(N)noc56)cn4)c3)c3onc(N)c23)ccc1N
InChIInChI=1S/C54H45N18O10P/c1-25(73)34-10-28(4-7-40(34)55)46-43-49(80-67-52(43)58)37(16-61-46)31-13-64-70(19-31)22-77-83(76,78-23-71-20-32(14-65-71)38-17-62-47(44-50(38)81-68-53(44)59)29-5-8-41(56)35(11-29)26(2)74)79-24-72-21-33(15-66-72)39-18-63-48(45-51(39)82-69-54(45)60)30-6-9-42(57)36(12-30)27(3)75/h4-21,76H,22-24H2,1-3H3,(H11-,55,56,57,58,59,60,61,62,63,67,68,69,73,74,75)/p+1
InChIKeyCBBKYBSVMQNTNZ-UHFFFAOYSA-O
XLogP7.98
TPSA425.47 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001138.05
LogP ≤ 57.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The IUPAC name of tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium (CID 166001950) is tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium.
What is the SMILES notation for tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The canonical SMILES for tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium is CC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6ccc(N)c(C(C)=O)c6)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6ccc(N)c(C(C)=O)c6)c6c(N)noc56)cn4)c3)c3onc(N)c23)ccc1N.
What is the InChIKey of tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The InChIKey is CBBKYBSVMQNTNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H45N18O10P/c1-25(73)34-10-28(4-7-40(34)55)46-43-49(80-67-52(43)58)37(16-61-46)31-13-64-70(19-31)22-77-83(76,78-23-71-20-32(14-65-71)38-17-62-47(44-50(38)81-68-53(44)59)29-5-8-41(56)35(11-29)26(2)74)79-24-72-21-33(15-66-72)39-18-63-48(45-51(39)82-69-54(45)60)30-6-9-42(57)36(12-30)27(3)75/h4-21,76H,22-24H2,1-3H3,(H11-,55,56,57,58,59,60,61,62,63,67,68,69,73,74,75)/p+1.
What are the key properties of tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium has a molecular weight of 1138.05 g/mol, XLogP of 7.98, 18 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-[4-(3-acetyl-4-aminophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium is sourced from PubChem (CID 166001950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).