[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone

C18H29N3O3 — CID 97388143

IUPAC[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCO[C@H]3[C@H](OCCN(C)C)CC[C@@H]32)c(C)[nH]1
InChIInChI=1S/C18H29N3O3/c1-12-11-14(13(2)19-12)18(22)21-8-10-24-17-15(21)5-6-16(17)23-9-7-20(3)4/h11,15-17,19H,5-10H2,1-4H3/t15-,16+,17+/m0/s1
InChIKeyIQUCYBALVACPLB-GVDBMIGSSA-N
MW335.45 g/mol
LogP1.58
Rot. Bonds5

About [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone

[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone (PubChem CID 97388143) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
PubChem CID97388143
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCO[C@H]3[C@H](OCCN(C)C)CC[C@@H]32)c(C)[nH]1
InChIInChI=1S/C18H29N3O3/c1-12-11-14(13(2)19-12)18(22)21-8-10-24-17-15(21)5-6-16(17)23-9-7-20(3)4/h11,15-17,19H,5-10H2,1-4H3/t15-,16+,17+/m0/s1
InChIKeyIQUCYBALVACPLB-GVDBMIGSSA-N
XLogP1.58
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone (CID 97388143) is [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone is Cc1cc(C(=O)N2CCO[C@H]3[C@H](OCCN(C)C)CC[C@@H]32)c(C)[nH]1.
What is the InChIKey of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The InChIKey is IQUCYBALVACPLB-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12-11-14(13(2)19-12)18(22)21-8-10-24-17-15(21)5-6-16(17)23-9-7-20(3)4/h11,15-17,19H,5-10H2,1-4H3/t15-,16+,17+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone has a molecular weight of 335.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 97388143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).