N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide

C21H31N5O4 — CID 166886849

IUPACN-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
SMILESCCC(O)CNC(=O)c1cc2c([nH]1)N(C1=CC(NCCC(C)C=O)NC=C1)CCO2
InChIInChI=1S/C21H31N5O4/c1-3-16(28)12-24-21(29)17-11-18-20(25-17)26(8-9-30-18)15-5-7-23-19(10-15)22-6-4-14(2)13-27/h5,7,10-11,13-14,16,19,22-23,25,28H,3-4,6,8-9,12H2,1-2H3,(H,24,29)
InChIKeyDCQLYOGKGUIXFM-UHFFFAOYSA-N
MW417.51 g/mol
LogP0.86
Rot. Bonds10

About N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide

N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide (PubChem CID 166886849) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
PubChem CID166886849
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC NameN-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
SMILESCCC(O)CNC(=O)c1cc2c([nH]1)N(C1=CC(NCCC(C)C=O)NC=C1)CCO2
InChIInChI=1S/C21H31N5O4/c1-3-16(28)12-24-21(29)17-11-18-20(25-17)26(8-9-30-18)15-5-7-23-19(10-15)22-6-4-14(2)13-27/h5,7,10-11,13-14,16,19,22-23,25,28H,3-4,6,8-9,12H2,1-2H3,(H,24,29)
InChIKeyDCQLYOGKGUIXFM-UHFFFAOYSA-N
XLogP0.86
TPSA118.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The IUPAC name of N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide (CID 166886849) is N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide is CCC(O)CNC(=O)c1cc2c([nH]1)N(C1=CC(NCCC(C)C=O)NC=C1)CCO2.
What is the InChIKey of N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The InChIKey is DCQLYOGKGUIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-3-16(28)12-24-21(29)17-11-18-20(25-17)26(8-9-30-18)15-5-7-23-19(10-15)22-6-4-14(2)13-27/h5,7,10-11,13-14,16,19,22-23,25,28H,3-4,6,8-9,12H2,1-2H3,(H,24,29).
What are the key properties of N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 0.86, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxybutyl)-4-[2-[(3-methyl-4-oxobutyl)amino]-1,2-dihydropyridin-4-yl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 166886849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).