(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

C15H20Cl2N2O — CID 95792254

IUPAC(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
SMILESC[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O/c1-10-6-19-9-13(20)5-12(19)8-18(10)7-11-2-3-14(16)15(17)4-11/h2-4,10,12-13,20H,5-9H2,1H3/t10-,12+,13+/m0/s1
InChIKeyJGUNZNOVQQBWJF-CYZMBNFOSA-N
MW315.24 g/mol
LogP2.63
Rot. Bonds2

About (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

(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 (PubChem CID 95792254) has the molecular formula C15H20Cl2N2O and a molecular weight of 315.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95792254
Molecular FormulaC15H20Cl2N2O
Molecular Weight315.24 g/mol
Exact Mass314.10
IUPAC Name(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
SMILESC[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O/c1-10-6-19-9-13(20)5-12(19)8-18(10)7-11-2-3-14(16)15(17)4-11/h2-4,10,12-13,20H,5-9H2,1H3/t10-,12+,13+/m0/s1
InChIKeyJGUNZNOVQQBWJF-CYZMBNFOSA-N
XLogP2.63
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-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
(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,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,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,8aR)-2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792258
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is JGUNZNOVQQBWJF-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H20Cl2N2O/c1-10-6-19-9-13(20)5-12(19)8-18(10)7-11-2-3-14(16)15(17)4-11/h2-4,10,12-13,20H,5-9H2,1H3/t10-,12+,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95792254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).