3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C36H53N5O4 — CID 146223186

IUPAC3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESC=C(NCc1c(C)cc(C)[nH]c1=O)c1c(CC)c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc12
InChIInChI=1S/C36H53N5O4/c1-8-29-32(41(9-2)27-10-16-44-17-11-27)20-33-30(34(29)26(5)37-21-31-24(3)18-25(4)38-35(31)42)19-28(45-33)22-39-12-14-40(15-13-39)23-36(6,7)43/h18-20,27,37,43H,5,8-17,21-23H2,1-4,6-7H3,(H,38,42)
InChIKeyNWWGPVYHKLJAPX-UHFFFAOYSA-N
MW619.85 g/mol
LogP4.95
Rot. Bonds12

About 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 146223186) has the molecular formula C36H53N5O4 and a molecular weight of 619.85 g/mol. Its IUPAC name is 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID146223186
Molecular FormulaC36H53N5O4
Molecular Weight619.85 g/mol
Exact Mass619.41
IUPAC Name3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESC=C(NCc1c(C)cc(C)[nH]c1=O)c1c(CC)c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc12
InChIInChI=1S/C36H53N5O4/c1-8-29-32(41(9-2)27-10-16-44-17-11-27)20-33-30(34(29)26(5)37-21-31-24(3)18-25(4)38-35(31)42)19-28(45-33)22-39-12-14-40(15-13-39)23-36(6,7)43/h18-20,27,37,43H,5,8-17,21-23H2,1-4,6-7H3,(H,38,42)
InChIKeyNWWGPVYHKLJAPX-UHFFFAOYSA-N
XLogP4.95
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.85
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 146223186) is 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is C=C(NCc1c(C)cc(C)[nH]c1=O)c1c(CC)c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc12.
What is the InChIKey of 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is NWWGPVYHKLJAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O4/c1-8-29-32(41(9-2)27-10-16-44-17-11-27)20-33-30(34(29)26(5)37-21-31-24(3)18-25(4)38-35(31)42)19-28(45-33)22-39-12-14-40(15-13-39)23-36(6,7)43/h18-20,27,37,43H,5,8-17,21-23H2,1-4,6-7H3,(H,38,42).
What are the key properties of 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 619.85 g/mol, XLogP of 4.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 146223186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).