N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide

C42H32N6O4 — CID 122381822

IUPACN-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C#CC23c4ccccc4C(C#Cc4cc(NC(C)=O)nc(NC(C)=O)c4)(c4ccccc42)c2ccccc23)cc(NC(C)=O)n1
InChIInChI=1S/C42H32N6O4/c1-25(49)43-37-21-29(22-38(47-37)44-26(2)50)17-19-41-31-11-5-8-14-34(31)42(35-15-9-6-12-32(35)41,36-16-10-7-13-33(36)41)20-18-30-23-39(45-27(3)51)48-40(24-30)46-28(4)52/h5-16,21-24H,1-4H3,(H2,43,44,47,49,50)(H2,45,46,48,51,52)
InChIKeyUMNAXIYLRFIFLV-UHFFFAOYSA-N
MW684.76 g/mol
LogP5.71
Rot. Bonds4

About N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide

N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide (PubChem CID 122381822) has the molecular formula C42H32N6O4 and a molecular weight of 684.76 g/mol. Its IUPAC name is N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide
PubChem CID122381822
Molecular FormulaC42H32N6O4
Molecular Weight684.76 g/mol
Exact Mass684.25
IUPAC NameN-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C#CC23c4ccccc4C(C#Cc4cc(NC(C)=O)nc(NC(C)=O)c4)(c4ccccc42)c2ccccc23)cc(NC(C)=O)n1
InChIInChI=1S/C42H32N6O4/c1-25(49)43-37-21-29(22-38(47-37)44-26(2)50)17-19-41-31-11-5-8-14-34(31)42(35-15-9-6-12-32(35)41,36-16-10-7-13-33(36)41)20-18-30-23-39(45-27(3)51)48-40(24-30)46-28(4)52/h5-16,21-24H,1-4H3,(H2,43,44,47,49,50)(H2,45,46,48,51,52)
InChIKeyUMNAXIYLRFIFLV-UHFFFAOYSA-N
XLogP5.71
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.76
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide (CID 122381822) is N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(C#CC23c4ccccc4C(C#Cc4cc(NC(C)=O)nc(NC(C)=O)c4)(c4ccccc42)c2ccccc23)cc(NC(C)=O)n1.
What is the InChIKey of N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide?
The InChIKey is UMNAXIYLRFIFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N6O4/c1-25(49)43-37-21-29(22-38(47-37)44-26(2)50)17-19-41-31-11-5-8-14-34(31)42(35-15-9-6-12-32(35)41,36-16-10-7-13-33(36)41)20-18-30-23-39(45-27(3)51)48-40(24-30)46-28(4)52/h5-16,21-24H,1-4H3,(H2,43,44,47,49,50)(H2,45,46,48,51,52).
What are the key properties of N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide?
N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide has a molecular weight of 684.76 g/mol, XLogP of 5.71, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-4-[2-[8-[2-(2,6-diacetamido-4-pyridinyl)ethynyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 122381822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).