N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C21H28N4O2 — CID 154773254

IUPACN-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCCCCCN1Cc2ccc(CNC(=O)c3cc4n(n3)CCCO4)cc2C1
InChIInChI=1S/C21H28N4O2/c1-2-3-4-8-24-14-17-7-6-16(11-18(17)15-24)13-22-21(26)19-12-20-25(23-19)9-5-10-27-20/h6-7,11-12H,2-5,8-10,13-15H2,1H3,(H,22,26)
InChIKeyCMZIGVHJRVOZLC-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.10
Rot. Bonds7

About N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 154773254) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID154773254
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCCCCCN1Cc2ccc(CNC(=O)c3cc4n(n3)CCCO4)cc2C1
InChIInChI=1S/C21H28N4O2/c1-2-3-4-8-24-14-17-7-6-16(11-18(17)15-24)13-22-21(26)19-12-20-25(23-19)9-5-10-27-20/h6-7,11-12H,2-5,8-10,13-15H2,1H3,(H,22,26)
InChIKeyCMZIGVHJRVOZLC-UHFFFAOYSA-N
XLogP3.10
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959259
N-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 71789304
N-(3,3-diphenylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536811
N-benzyl-N-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536729
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 138002545
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-1-ethyl-6-oxopyridazine-3-carboxamide
CID 138005055
N-[(2R)-4-phenylbutan-2-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 97104398
N-ethyl-N-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536815
N-(2-butan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959287
4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82163786
N-benzyl-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536728
N-(1-phenylethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536800

Frequently Asked Questions

What is the IUPAC name of N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 154773254) is N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is CCCCCN1Cc2ccc(CNC(=O)c3cc4n(n3)CCCO4)cc2C1.
What is the InChIKey of N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is CMZIGVHJRVOZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-3-4-8-24-14-17-7-6-16(11-18(17)15-24)13-22-21(26)19-12-20-25(23-19)9-5-10-27-20/h6-7,11-12H,2-5,8-10,13-15H2,1H3,(H,22,26).
What are the key properties of N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pentyl-1,3-dihydroisoindol-5-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 154773254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).