(3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C18H28N2O3 — CID 92593895

IUPAC(3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESCCOc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2C)cc1OC
InChIInChI=1S/C18H28N2O3/c1-4-23-17-6-5-14(7-18(17)22-3)10-19-11-15-8-16(21)12-20(15)9-13(19)2/h5-7,13,15-16,21H,4,8-12H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeySQNBRMTXJLAEGL-VNQPRFMTSA-N
MW320.43 g/mol
LogP1.73
Rot. Bonds5

About (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 92593895) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID92593895
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESCCOc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2C)cc1OC
InChIInChI=1S/C18H28N2O3/c1-4-23-17-6-5-14(7-18(17)22-3)10-19-11-15-8-16(21)12-20(15)9-13(19)2/h5-7,13,15-16,21H,4,8-12H2,1-3H3/t13-,15+,16-/m1/s1
InChIKeySQNBRMTXJLAEGL-VNQPRFMTSA-N
XLogP1.73
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol with MolForge

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Related Compounds

(3S,7R,8aR)-2-[(3,4-dichlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792254
(3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857024
(3R,7R,8aS)-2-[(3-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857054
(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857008
(3R,7R,8aR)-3-methyl-2-[(4-propan-2-yloxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792295
(3S,7R)-2-[[1-[2-(2-methoxyphenoxy)ethyl]pyrrol-2-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110211388
(3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110211341
(3R,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110211417
(3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211195
(3S,7R)-2-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110211401
(3R,7R,8aR)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792308
(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110225830

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 92593895) is (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is CCOc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2C)cc1OC.
What is the InChIKey of (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is SQNBRMTXJLAEGL-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-23-17-6-5-14(7-18(17)22-3)10-19-11-15-8-16(21)12-20(15)9-13(19)2/h5-7,13,15-16,21H,4,8-12H2,1-3H3/t13-,15+,16-/m1/s1.
What are the key properties of (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 320.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 92593895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).