1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone

C22H34N4O2 — CID 129330439

IUPAC1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCn1c([C@@H]2CCCN2CC(=O)N2CCO[C@H]3CCCC[C@H]32)nc2c1CCCC2
InChIInChI=1S/C22H34N4O2/c1-24-17-8-3-2-7-16(17)23-22(24)19-10-6-12-25(19)15-21(27)26-13-14-28-20-11-5-4-9-18(20)26/h18-20H,2-15H2,1H3/t18-,19+,20+/m1/s1
InChIKeyAPUSNIQJYFUNBK-AABGKKOBSA-N
MW386.54 g/mol
LogP2.61
Rot. Bonds3

About 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone

1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 129330439) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID129330439
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCn1c([C@@H]2CCCN2CC(=O)N2CCO[C@H]3CCCC[C@H]32)nc2c1CCCC2
InChIInChI=1S/C22H34N4O2/c1-24-17-8-3-2-7-16(17)23-22(24)19-10-6-12-25(19)15-21(27)26-13-14-28-20-11-5-4-9-18(20)26/h18-20H,2-15H2,1H3/t18-,19+,20+/m1/s1
InChIKeyAPUSNIQJYFUNBK-AABGKKOBSA-N
XLogP2.61
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

N-(3-methyl-1,2-oxazol-5-yl)-2-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide
CID 129343428
N-(1-cyanocyclohexyl)-N-methyl-2-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide
CID 154736844
3-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154737174
[3-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]oxetan-3-yl]methanol
CID 128981018
2-methyl-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 129475472
2-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 129477373
3-cyclopentyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128981085
[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 100743034
2-[(2S)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129475019
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]ethanone
CID 55852997
2-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 128965274
1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978946

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone (CID 129330439) is 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone is Cn1c([C@@H]2CCCN2CC(=O)N2CCO[C@H]3CCCC[C@H]32)nc2c1CCCC2.
What is the InChIKey of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is APUSNIQJYFUNBK-AABGKKOBSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-24-17-8-3-2-7-16(17)23-22(24)19-10-6-12-25(19)15-21(27)26-13-14-28-20-11-5-4-9-18(20)26/h18-20H,2-15H2,1H3/t18-,19+,20+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone?
1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 386.54 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129330439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).