2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide

C22H27N7O2 — CID 71023283

IUPAC2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide
SMILESCC(C)(N)NC(=O)CN1C[C@@H]2COCCN2c2nc(-c3cccc4[nH]ccc34)ncc21
InChIInChI=1S/C22H27N7O2/c1-22(2,23)27-19(30)12-28-11-14-13-31-9-8-29(14)21-18(28)10-25-20(26-21)16-4-3-5-17-15(16)6-7-24-17/h3-7,10,14,24H,8-9,11-13,23H2,1-2H3,(H,27,30)/t14-/m1/s1
InChIKeyKMCDNRNWQLNTOJ-CQSZACIVSA-N
MW421.51 g/mol
LogP1.46
Rot. Bonds4

About 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide

2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide (PubChem CID 71023283) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide
PubChem CID71023283
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide
SMILESCC(C)(N)NC(=O)CN1C[C@@H]2COCCN2c2nc(-c3cccc4[nH]ccc34)ncc21
InChIInChI=1S/C22H27N7O2/c1-22(2,23)27-19(30)12-28-11-14-13-31-9-8-29(14)21-18(28)10-25-20(26-21)16-4-3-5-17-15(16)6-7-24-17/h3-7,10,14,24H,8-9,11-13,23H2,1-2H3,(H,27,30)/t14-/m1/s1
InChIKeyKMCDNRNWQLNTOJ-CQSZACIVSA-N
XLogP1.46
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide with MolForge

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Related Compounds

2-(2,3-dihydrothiophen-2-yl)-1-[2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]ethanone
CID 71023318
(3R)-4-[5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-methylmorpholine
CID 167270367
4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 123576276
4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 123793595
[1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid
CID 88868227
6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide
CID 153021072
2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol
CID 88868223
(3R)-4-[6-(1H-indol-4-yl)-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269705
2-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]benzamide
CID 86670096
(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269527
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406154
(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 170343302

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide?
The IUPAC name of 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide (CID 71023283) is 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide.
What is the SMILES notation for 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide?
The canonical SMILES for 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide is CC(C)(N)NC(=O)CN1C[C@@H]2COCCN2c2nc(-c3cccc4[nH]ccc34)ncc21.
What is the InChIKey of 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide?
The InChIKey is KMCDNRNWQLNTOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-22(2,23)27-19(30)12-28-11-14-13-31-9-8-29(14)21-18(28)10-25-20(26-21)16-4-3-5-17-15(16)6-7-24-17/h3-7,10,14,24H,8-9,11-13,23H2,1-2H3,(H,27,30)/t14-/m1/s1.
What are the key properties of 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide?
2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide has a molecular weight of 421.51 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide is sourced from PubChem (CID 71023283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).