(3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C20H28N4O — CID 92600767

IUPAC(3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESCc1cc(CN2C[C@H]3C[C@@H](O)CN3C[C@@H]2C)c(C)n1-c1cccnc1
InChIInChI=1S/C20H28N4O/c1-14-7-17(16(3)24(14)18-5-4-6-21-9-18)11-22-12-19-8-20(25)13-23(19)10-15(22)2/h4-7,9,15,19-20,25H,8,10-13H2,1-3H3/t15-,19+,20+/m0/s1
InChIKeyCPMWKWXPJRMADI-CWFSZBLJSA-N
MW340.47 g/mol
LogP2.13
Rot. Bonds3

About (3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 92600767) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID92600767
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESCc1cc(CN2C[C@H]3C[C@@H](O)CN3C[C@@H]2C)c(C)n1-c1cccnc1
InChIInChI=1S/C20H28N4O/c1-14-7-17(16(3)24(14)18-5-4-6-21-9-18)11-22-12-19-8-20(25)13-23(19)10-15(22)2/h4-7,9,15,19-20,25H,8,10-13H2,1-3H3/t15-,19+,20+/m0/s1
InChIKeyCPMWKWXPJRMADI-CWFSZBLJSA-N
XLogP2.13
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

(3R,7R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 46953029
(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,8aS)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857089
(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
(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
(9aS)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95128687
(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
(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
5-[(2R)-1-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
CID 31042700
(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

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 92600767) is (3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)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-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is Cc1cc(CN2C[C@H]3C[C@@H](O)CN3C[C@@H]2C)c(C)n1-c1cccnc1.
What is the InChIKey of (3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is CPMWKWXPJRMADI-CWFSZBLJSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14-7-17(16(3)24(14)18-5-4-6-21-9-18)11-22-12-19-8-20(25)13-23(19)10-15(22)2/h4-7,9,15,19-20,25H,8,10-13H2,1-3H3/t15-,19+,20+/m0/s1.
What are the key properties of (3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 340.47 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aR)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 92600767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).