N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide

C18H25NO4 — CID 134712409

IUPACN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C2C[C@H]3CC(O)C[C@H]3C2)c(OC)c1
InChIInChI=1S/C18H25NO4/c1-19(13-6-11-8-14(20)9-12(11)7-13)18(21)16-5-4-15(22-2)10-17(16)23-3/h4-5,10-14,20H,6-9H2,1-3H3/t11-,12+,13?,14?
InChIKeyXYNUOQHLZFFDCJ-VTXSZYRJSA-N
MW319.40 g/mol
LogP2.33
Rot. Bonds4

About N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide (PubChem CID 134712409) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
PubChem CID134712409
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C2C[C@H]3CC(O)C[C@H]3C2)c(OC)c1
InChIInChI=1S/C18H25NO4/c1-19(13-6-11-8-14(20)9-12(11)7-13)18(21)16-5-4-15(22-2)10-17(16)23-3/h4-5,10-14,20H,6-9H2,1-3H3/t11-,12+,13?,14?
InChIKeyXYNUOQHLZFFDCJ-VTXSZYRJSA-N
XLogP2.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
CID 134705360
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
N-(2-bromocyclohexyl)-2,4-dimethoxy-N-methylbenzamide
CID 102638374
N-(2-aminocyclohexyl)-2,4-dimethoxy-N-methylbenzamide
CID 102638864
(2S)-N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(6-methoxynaphthalen-2-yl)-N-methylpropanamide
CID 163312810
2,4-dimethoxy-N,N-di(propan-2-yl)benzamide
CID 801007
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 157012131
(2,4-dimethoxyphenyl)-[1-(dimethylamino)cyclopentyl]methanone
CID 79067768
N-(azetidin-3-yl)-4-chloro-2-methoxy-N-methylbenzamide
CID 66187779
2-bromo-N-cyclopropyl-5-methoxy-N-methylbenzamide
CID 55026519
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
N-(2-bromoethyl)-N-cyclopentyl-2,4-dimethoxybenzamide
CID 80652711

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide?
The IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide (CID 134712409) is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C2C[C@H]3CC(O)C[C@H]3C2)c(OC)c1.
What is the InChIKey of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide?
The InChIKey is XYNUOQHLZFFDCJ-VTXSZYRJSA-N. The full InChI is InChI=1S/C18H25NO4/c1-19(13-6-11-8-14(20)9-12(11)7-13)18(21)16-5-4-15(22-2)10-17(16)23-3/h4-5,10-14,20H,6-9H2,1-3H3/t11-,12+,13?,14?.
What are the key properties of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide?
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide has a molecular weight of 319.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 134712409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).