(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

C18H29N3O2 — CID 95792308

IUPAC(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
SMILESC[C@@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1ccc(N(C)CCO)cc1
InChIInChI=1S/C18H29N3O2/c1-14-10-21-13-18(23)9-17(21)12-20(14)11-15-3-5-16(6-4-15)19(2)7-8-22/h3-6,14,17-18,22-23H,7-13H2,1-2H3/t14-,17-,18-/m1/s1
InChIKeyYPBRTQOQDPYKRD-ZTFGCOKTSA-N
MW319.45 g/mol
LogP0.75
Rot. Bonds5

About (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

(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 (PubChem CID 95792308) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95792308
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(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
SMILESC[C@@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1ccc(N(C)CCO)cc1
InChIInChI=1S/C18H29N3O2/c1-14-10-21-13-18(23)9-17(21)12-20(14)11-15-3-5-16(6-4-15)19(2)7-8-22/h3-6,14,17-18,22-23H,7-13H2,1-2H3/t14-,17-,18-/m1/s1
InChIKeyYPBRTQOQDPYKRD-ZTFGCOKTSA-N
XLogP0.75
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3S,7R)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110225834
(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)-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,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
(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
(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-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857024
(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
(3R,7R)-2-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 46960337
(3S,7R,8aR)-2-[(2-fluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95856971
(3R,7R,8aS)-3-methyl-2-[(5-methylfuran-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857033

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1ccc(N(C)CCO)cc1.
What is the InChIKey of (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?
The InChIKey is YPBRTQOQDPYKRD-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-10-21-13-18(23)9-17(21)12-20(14)11-15-3-5-16(6-4-15)19(2)7-8-22/h3-6,14,17-18,22-23H,7-13H2,1-2H3/t14-,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 319.45 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95792308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).