N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide

C28H33N5O3 — CID 139269082

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)(C)C2
InChIInChI=1S/C28H33N5O3/c1-17-11-18(2)32-27(35)23(17)16-31-26(34)20-12-21-14-28(3,4)36-25(21)22(13-20)19-5-6-24(30-15-19)33-9-7-29-8-10-33/h5-6,11-13,15,23,29H,7-10,14,16H2,1-4H3,(H,31,34)
InChIKeyPJNHXYASZHGJOV-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.17
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide (PubChem CID 139269082) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide
PubChem CID139269082
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)(C)C2
InChIInChI=1S/C28H33N5O3/c1-17-11-18(2)32-27(35)23(17)16-31-26(34)20-12-21-14-28(3,4)36-25(21)22(13-20)19-5-6-24(30-15-19)33-9-7-29-8-10-33/h5-6,11-13,15,23,29H,7-10,14,16H2,1-4H3,(H,31,34)
InChIKeyPJNHXYASZHGJOV-UHFFFAOYSA-N
XLogP3.17
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide (CID 139269082) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)(C)C2.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide?
The InChIKey is PJNHXYASZHGJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-17-11-18(2)32-27(35)23(17)16-31-26(34)20-12-21-14-28(3,4)36-25(21)22(13-20)19-5-6-24(30-15-19)33-9-7-29-8-10-33/h5-6,11-13,15,23,29H,7-10,14,16H2,1-4H3,(H,31,34).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).