2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C27H28N4O4 — CID 158760464

IUPAC2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILES[C-]#[N+]c1cc2c(cn1)C(Cc1cc(OC)c(O)c(OC)c1)=C(C)C2CC(=O)NCc1cccn1C
InChIInChI=1S/C27H28N4O4/c1-16-19(9-17-10-23(34-4)27(33)24(11-17)35-5)22-15-29-25(28-2)12-21(22)20(16)13-26(32)30-14-18-7-6-8-31(18)3/h6-8,10-12,15,20,33H,9,13-14H2,1,3-5H3,(H,30,32)
InChIKeyYEKLIZOFOCOKSF-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.51
Rot. Bonds8

About 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 158760464) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID158760464
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILES[C-]#[N+]c1cc2c(cn1)C(Cc1cc(OC)c(O)c(OC)c1)=C(C)C2CC(=O)NCc1cccn1C
InChIInChI=1S/C27H28N4O4/c1-16-19(9-17-10-23(34-4)27(33)24(11-17)35-5)22-15-29-25(28-2)12-21(22)20(16)13-26(32)30-14-18-7-6-8-31(18)3/h6-8,10-12,15,20,33H,9,13-14H2,1,3-5H3,(H,30,32)
InChIKeyYEKLIZOFOCOKSF-UHFFFAOYSA-N
XLogP4.51
TPSA89.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 158760464) is 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is [C-]#[N+]c1cc2c(cn1)C(Cc1cc(OC)c(O)c(OC)c1)=C(C)C2CC(=O)NCc1cccn1C.
What is the InChIKey of 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is YEKLIZOFOCOKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-16-19(9-17-10-23(34-4)27(33)24(11-17)35-5)22-15-29-25(28-2)12-21(22)20(16)13-26(32)30-14-18-7-6-8-31(18)3/h6-8,10-12,15,20,33H,9,13-14H2,1,3-5H3,(H,30,32).
What are the key properties of 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 472.55 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-isocyano-6-methyl-5H-cyclopenta[c]pyridin-5-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 158760464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).