2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione

C22H29N5O3 — CID 131670135

IUPAC2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1CC1CCCCC1)COC1(CCN(Cc3ccccn3)C1)C2
InChIInChI=1S/C22H29N5O3/c28-20-21(29)27(12-17-6-2-1-3-7-17)24-19-14-30-22(16-26(19)20)9-11-25(15-22)13-18-8-4-5-10-23-18/h4-5,8,10,17H,1-3,6-7,9,11-16H2
InChIKeyQRPUEHZIZNIVHM-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.56
Rot. Bonds4

About 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione

2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (PubChem CID 131670135) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
PubChem CID131670135
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESO=c1c(=O)n2c(nn1CC1CCCCC1)COC1(CCN(Cc3ccccn3)C1)C2
InChIInChI=1S/C22H29N5O3/c28-20-21(29)27(12-17-6-2-1-3-7-17)24-19-14-30-22(16-26(19)20)9-11-25(15-22)13-18-8-4-5-10-23-18/h4-5,8,10,17H,1-3,6-7,9,11-16H2
InChIKeyQRPUEHZIZNIVHM-UHFFFAOYSA-N
XLogP1.56
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione with MolForge

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Related Compounds

1'-[(4-chlorophenyl)methyl]-2-(cyclopropylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131670125
2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155827527
9-(cyclopentylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 155879147
2-(cyclohexylmethyl)-1'-(cyclopropanecarbonyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131672715
2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155830594
2-(2-methylpropyl)-1'-[(6-methyl-2-pyridinyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131670119
1'-(pyridin-2-ylmethyl)-3-thiophen-3-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 131670036
2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155830656
1'-[(3-chlorophenyl)methyl]-2-cyclopentylspiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131670146
2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131673759
3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155831219
3-(3-methoxyphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 131670047

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (CID 131670135) is 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.
What is the SMILES notation for 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is O=c1c(=O)n2c(nn1CC1CCCCC1)COC1(CCN(Cc3ccccn3)C1)C2.
What is the InChIKey of 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The InChIKey is QRPUEHZIZNIVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c28-20-21(29)27(12-17-6-2-1-3-7-17)24-19-14-30-22(16-26(19)20)9-11-25(15-22)13-18-8-4-5-10-23-18/h4-5,8,10,17H,1-3,6-7,9,11-16H2.
What are the key properties of 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione has a molecular weight of 411.51 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1'-(pyridin-2-ylmethyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131670135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).