2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide

C50H41N9O2 — CID 123297922

IUPAC2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide
SMILESO=C(Cc1cc[nH]c1)NCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C50H41N9O2/c60-46(30-32-14-22-54-31-32)55-21-1-29-61-37-4-2-33(3-5-37)47-38-6-8-40(56-38)48(34-15-23-51-24-16-34)42-10-12-44(58-42)50(36-19-27-53-28-20-36)45-13-11-43(59-45)49(35-17-25-52-26-18-35)41-9-7-39(47)57-41/h2-20,22-28,31,54,56-59H,1,21,29-30H2,(H,55,60)
InChIKeyFKHBSZFWINJUCU-UHFFFAOYSA-N
MW799.94 g/mol
LogP4.94
Rot. Bonds11

About 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide

2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide (PubChem CID 123297922) has the molecular formula C50H41N9O2 and a molecular weight of 799.94 g/mol. Its IUPAC name is 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide.

Molecular Properties

Compound Name2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide
PubChem CID123297922
Molecular FormulaC50H41N9O2
Molecular Weight799.94 g/mol
Exact Mass799.34
IUPAC Name2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide
SMILESO=C(Cc1cc[nH]c1)NCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C50H41N9O2/c60-46(30-32-14-22-54-31-32)55-21-1-29-61-37-4-2-33(3-5-37)47-38-6-8-40(56-38)48(34-15-23-51-24-16-34)42-10-12-44(58-42)50(36-19-27-53-28-20-36)45-13-11-43(59-45)49(35-17-25-52-26-18-35)41-9-7-39(47)57-41/h2-20,22-28,31,54,56-59H,1,21,29-30H2,(H,55,60)
InChIKeyFKHBSZFWINJUCU-UHFFFAOYSA-N
XLogP4.94
TPSA155.95 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.94
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]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 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide?
The IUPAC name of 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide (CID 123297922) is 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide.
What is the SMILES notation for 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide?
The canonical SMILES for 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide is O=C(Cc1cc[nH]c1)NCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide?
The InChIKey is FKHBSZFWINJUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N9O2/c60-46(30-32-14-22-54-31-32)55-21-1-29-61-37-4-2-33(3-5-37)47-38-6-8-40(56-38)48(34-15-23-51-24-16-34)42-10-12-44(58-42)50(36-19-27-53-28-20-36)45-13-11-43(59-45)49(35-17-25-52-26-18-35)41-9-7-39(47)57-41/h2-20,22-28,31,54,56-59H,1,21,29-30H2,(H,55,60).
What are the key properties of 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide?
2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide has a molecular weight of 799.94 g/mol, XLogP of 4.94, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propyl]acetamide is sourced from PubChem (CID 123297922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).