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

C52H44N8O3 — CID 123833158

IUPACN-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C52H44N8O3/c1-62-38-7-3-34(4-8-38)49-40-11-15-44(57-40)51(36-20-26-53-27-21-36)46-17-13-42(59-46)50(35-5-9-39(10-6-35)63-30-2-24-56-48(61)31-33-19-25-55-32-33)43-14-18-47(60-43)52(37-22-28-54-29-23-37)45-16-12-41(49)58-45/h3-23,25-29,32,55,57-60H,2,24,30-31H2,1H3,(H,56,61)
InChIKeyKWXPXGLUWOFZGE-UHFFFAOYSA-N
MW828.98 g/mol
LogP5.56
Rot. Bonds12

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

N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide (PubChem CID 123833158) has the molecular formula C52H44N8O3 and a molecular weight of 828.98 g/mol. Its IUPAC name is N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
PubChem CID123833158
Molecular FormulaC52H44N8O3
Molecular Weight828.98 g/mol
Exact Mass828.35
IUPAC NameN-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C52H44N8O3/c1-62-38-7-3-34(4-8-38)49-40-11-15-44(57-40)51(36-20-26-53-27-21-36)46-17-13-42(59-46)50(35-5-9-39(10-6-35)63-30-2-24-56-48(61)31-33-19-25-55-32-33)43-14-18-47(60-43)52(37-22-28-54-29-23-37)45-16-12-41(49)58-45/h3-23,25-29,32,55,57-60H,2,24,30-31H2,1H3,(H,56,61)
InChIKeyKWXPXGLUWOFZGE-UHFFFAOYSA-N
XLogP5.56
TPSA152.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.98
LogP ≤ 55.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-aminobutyl)-N-(3-aminopropyl)-4-[4-[10,15,20-tris(4-methylphenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]phenoxy]butanamide
CID 44393303
N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-4-[4-[10,15,20-tris(4-methylphenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-5-yl]phenoxy]butanamide
CID 44393304
N-[3-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]propyl]-N'-[2-(cyclohexen-1-yl)ethyl]butanediamide
CID 177648452
N-[3-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]propyl]-N'-[2-(cyclohexen-1-yl)ethyl]pentanediamide
CID 177649601
5-[4-[(Ethylcarbonyl)oxy]phenyl]-10,15,20-tris(4-pyridyl)porphyrin
CID 135514702
5-(4-Pyridyl)-10,15,20-tris(4-n-hexadecyloxyphenyl)porphyrin
CID 136806505
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide
CID 118357841
5,10,15-Tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91296549
2-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]pyridine
CID 168340903
3-[4-(10,15,20-Tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine
CID 57019708
[4-(10,15,20-Tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl] acetate
CID 57231638
cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide
CID 58012921

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?
The IUPAC name of N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide (CID 123833158) is N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide.
What is the SMILES notation for N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?
The canonical SMILES for N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide is COc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?
The InChIKey is KWXPXGLUWOFZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N8O3/c1-62-38-7-3-34(4-8-38)49-40-11-15-44(57-40)51(36-20-26-53-27-21-36)46-17-13-42(59-46)50(35-5-9-39(10-6-35)63-30-2-24-56-48(61)31-33-19-25-55-32-33)43-14-18-47(60-43)52(37-22-28-54-29-23-37)45-16-12-41(49)58-45/h3-23,25-29,32,55,57-60H,2,24,30-31H2,1H3,(H,56,61).
What are the key properties of N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?
N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide has a molecular weight of 828.98 g/mol, XLogP of 5.56, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide is sourced from PubChem (CID 123833158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).