5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide

C32H45N5O5 — CID 135332315

IUPAC5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIInChI=1S/C32H45N5O5/c1-6-24-27(37(7-2)22-8-14-41-15-9-22)18-29-25(17-23(42-29)20-36-12-10-35(4)11-13-36)30(24)32(39)33-19-26-28(40-5)16-21(3)34-31(26)38/h16-18,22H,6-15,19-20H2,1-5H3,(H,33,39)(H,34,38)
InChIKeyYFLOKCLJSQKUIO-UHFFFAOYSA-N
MW579.74 g/mol
LogP3.68
Rot. Bonds10

About 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide

5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide (PubChem CID 135332315) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide
PubChem CID135332315
Molecular FormulaC32H45N5O5
Molecular Weight579.74 g/mol
Exact Mass579.34
IUPAC Name5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIInChI=1S/C32H45N5O5/c1-6-24-27(37(7-2)22-8-14-41-15-9-22)18-29-25(17-23(42-29)20-36-12-10-35(4)11-13-36)30(24)32(39)33-19-26-28(40-5)16-21(3)34-31(26)38/h16-18,22H,6-15,19-20H2,1-5H3,(H,33,39)(H,34,38)
InChIKeyYFLOKCLJSQKUIO-UHFFFAOYSA-N
XLogP3.68
TPSA103.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide (CID 135332315) is 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide is CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O.
What is the InChIKey of 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide?
The InChIKey is YFLOKCLJSQKUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5/c1-6-24-27(37(7-2)22-8-14-41-15-9-22)18-29-25(17-23(42-29)20-36-12-10-35(4)11-13-36)30(24)32(39)33-19-26-28(40-5)16-21(3)34-31(26)38/h16-18,22H,6-15,19-20H2,1-5H3,(H,33,39)(H,34,38).
What are the key properties of 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide?
5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide has a molecular weight of 579.74 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 135332315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).