N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide

C25H26N4O6 — CID 654694

IUPACN-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O6/c1-25(2,3)28-24(32)22(16-8-10-26-11-9-16)29(17-6-7-18-20(13-17)35-15-34-18)21(30)14-27-23(31)19-5-4-12-33-19/h4-13,22H,14-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyYJDBMFFLQVBFGK-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.82
Rot. Bonds7

About N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 654694) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide
PubChem CID654694
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC NameN-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O6/c1-25(2,3)28-24(32)22(16-8-10-26-11-9-16)29(17-6-7-18-20(13-17)35-15-34-18)21(30)14-27-23(31)19-5-4-12-33-19/h4-13,22H,14-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyYJDBMFFLQVBFGK-UHFFFAOYSA-N
XLogP2.82
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 654694) is N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide is CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is YJDBMFFLQVBFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-25(2,3)28-24(32)22(16-8-10-26-11-9-16)29(17-6-7-18-20(13-17)35-15-34-18)21(30)14-27-23(31)19-5-4-12-33-19/h4-13,22H,14-15H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide?
N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 654694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).