5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide

C26H31N3O5 — CID 45205721

IUPAC5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
SMILESO=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)NCC2COc3ccccc3O2)c1=O
InChIInChI=1S/C26H31N3O5/c30-24-20(25(31)27-12-17-6-2-1-3-7-17)14-29(18-10-11-18)15-21(24)26(32)28-13-19-16-33-22-8-4-5-9-23(22)34-19/h4-5,8-9,14-15,17-19H,1-3,6-7,10-13,16H2,(H,27,31)(H,28,32)
InChIKeyPFBSYYCSAFILSI-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.06
Rot. Bonds7

About 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide

5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide (PubChem CID 45205721) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
PubChem CID45205721
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
SMILESO=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)NCC2COc3ccccc3O2)c1=O
InChIInChI=1S/C26H31N3O5/c30-24-20(25(31)27-12-17-6-2-1-3-7-17)14-29(18-10-11-18)15-21(24)26(32)28-13-19-16-33-22-8-4-5-9-23(22)34-19/h4-5,8-9,14-15,17-19H,1-3,6-7,10-13,16H2,(H,27,31)(H,28,32)
InChIKeyPFBSYYCSAFILSI-UHFFFAOYSA-N
XLogP3.06
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
CID 100581491
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 43034954
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 16582894
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 131933195
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxybenzamide
CID 42908441
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125

Frequently Asked Questions

What is the IUPAC name of 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide?
The IUPAC name of 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide (CID 45205721) is 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide?
The canonical SMILES for 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide is O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)NCC2COc3ccccc3O2)c1=O.
What is the InChIKey of 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide?
The InChIKey is PFBSYYCSAFILSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c30-24-20(25(31)27-12-17-6-2-1-3-7-17)14-29(18-10-11-18)15-21(24)26(32)28-13-19-16-33-22-8-4-5-9-23(22)34-19/h4-5,8-9,14-15,17-19H,1-3,6-7,10-13,16H2,(H,27,31)(H,28,32).
What are the key properties of 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide?
5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclohexylmethyl)-1-cyclopropyl-3-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxopyridine-3,5-dicarboxamide is sourced from PubChem (CID 45205721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).