1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone

C21H28N2O3 — CID 154565775

IUPAC1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCOC2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C21H28N2O3/c1-12-4-5-13(2)21-20(12)16(14(3)22-21)10-19(25)23-6-7-26-18-9-15(11-24)8-17(18)23/h4-5,15,17-18,22,24H,6-11H2,1-3H3/t15-,17+,18?/m1/s1
InChIKeyUBMPIAVLYGYQAM-OEQNEYKNSA-N
MW356.47 g/mol
LogP2.63
Rot. Bonds3

About 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone

1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone (PubChem CID 154565775) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
PubChem CID154565775
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCOC2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C21H28N2O3/c1-12-4-5-13(2)21-20(12)16(14(3)22-21)10-19(25)23-6-7-26-18-9-15(11-24)8-17(18)23/h4-5,15,17-18,22,24H,6-11H2,1-3H3/t15-,17+,18?/m1/s1
InChIKeyUBMPIAVLYGYQAM-OEQNEYKNSA-N
XLogP2.63
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 154569211
1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 70724365
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 154567204
1-[2-(trifluoromethyl)morpholin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 56870900
1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone
CID 172897236
1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 172897287
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 154563739
1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 70743384
1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 72850412
(3R)-3-propan-2-yl-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
CID 97120229
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 154568035
ethyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 154821532

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone (CID 154565775) is 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone is Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCOC2C[C@H](CO)C[C@@H]21.
What is the InChIKey of 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone?
The InChIKey is UBMPIAVLYGYQAM-OEQNEYKNSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-12-4-5-13(2)21-20(12)16(14(3)22-21)10-19(25)23-6-7-26-18-9-15(11-24)8-17(18)23/h4-5,15,17-18,22,24H,6-11H2,1-3H3/t15-,17+,18?/m1/s1.
What are the key properties of 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone?
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 154565775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).