(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine

C16H24N2O3 — CID 124676056

IUPAC(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESCOc1cc(N2CCN[C@@H]3CCC[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C16H24N2O3/c1-19-14-9-11(10-15(20-2)16(14)21-3)18-8-7-17-12-5-4-6-13(12)18/h9-10,12-13,17H,4-8H2,1-3H3/t12-,13+/m1/s1
InChIKeyVCDCMXDZYLMONE-OLZOCXBDSA-N
MW292.38 g/mol
LogP2.04
Rot. Bonds4

About (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine

(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (PubChem CID 124676056) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.

Molecular Properties

Compound Name(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
PubChem CID124676056
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESCOc1cc(N2CCN[C@@H]3CCC[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C16H24N2O3/c1-19-14-9-11(10-15(20-2)16(14)21-3)18-8-7-17-12-5-4-6-13(12)18/h9-10,12-13,17H,4-8H2,1-3H3/t12-,13+/m1/s1
InChIKeyVCDCMXDZYLMONE-OLZOCXBDSA-N
XLogP2.04
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571347
(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675892
(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676021
(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675905
(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676069
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride
CID 86586310
(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675903
1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide
CID 12899422
(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676052
(4aS,7aS)-4-(2,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676031
(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676035
3-methoxy-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 113371067

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The IUPAC name of (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (CID 124676056) is (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.
What is the SMILES notation for (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The canonical SMILES for (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is COc1cc(N2CCN[C@@H]3CCC[C@@H]32)cc(OC)c1OC.
What is the InChIKey of (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The InChIKey is VCDCMXDZYLMONE-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-19-14-9-11(10-15(20-2)16(14)21-3)18-8-7-17-12-5-4-6-13(12)18/h9-10,12-13,17H,4-8H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine has a molecular weight of 292.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is sourced from PubChem (CID 124676056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).