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

C36H51N5O5 — CID 176527657

IUPACN-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc2c1C(=O)NCC1=C(C)C=C(C)NC1=C=O
InChIInChI=1S/C36H51N5O5/c1-7-28-32(41(8-2)26-9-15-45-16-10-26)19-33-29(18-27(46-33)21-39-11-13-40(14-12-39)23-36(5,6)44)34(28)35(43)37-20-30-24(3)17-25(4)38-31(30)22-42/h17-19,26,38,44H,7-16,20-21,23H2,1-6H3,(H,37,43)
InChIKeyMDMUZFBAELWXEE-UHFFFAOYSA-N
MW633.83 g/mol
LogP4.16
Rot. Bonds11

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

N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 176527657) has the molecular formula C36H51N5O5 and a molecular weight of 633.83 g/mol. Its IUPAC name is N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide
PubChem CID176527657
Molecular FormulaC36H51N5O5
Molecular Weight633.83 g/mol
Exact Mass633.39
IUPAC NameN-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc2c1C(=O)NCC1=C(C)C=C(C)NC1=C=O
InChIInChI=1S/C36H51N5O5/c1-7-28-32(41(8-2)26-9-15-45-16-10-26)19-33-29(18-27(46-33)21-39-11-13-40(14-12-39)23-36(5,6)44)34(28)35(43)37-20-30-24(3)17-25(4)38-31(30)22-42/h17-19,26,38,44H,7-16,20-21,23H2,1-6H3,(H,37,43)
InChIKeyMDMUZFBAELWXEE-UHFFFAOYSA-N
XLogP4.16
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.83
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide (CID 176527657) is N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide is CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc2c1C(=O)NCC1=C(C)C=C(C)NC1=C=O.
What is the InChIKey of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide?
The InChIKey is MDMUZFBAELWXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O5/c1-7-28-32(41(8-2)26-9-15-45-16-10-26)19-33-29(18-27(46-33)21-39-11-13-40(14-12-39)23-36(5,6)44)34(28)35(43)37-20-30-24(3)17-25(4)38-31(30)22-42/h17-19,26,38,44H,7-16,20-21,23H2,1-6H3,(H,37,43).
What are the key properties of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide?
N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 633.83 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 176527657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).