(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

C20H25Cl2N3O — CID 46960337

IUPAC(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
SMILESC[C@@H]1CN2C[C@H](O)CC2CN1Cc1cccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl2N3O/c1-14-9-25-13-18(26)8-17(25)12-24(14)11-16-3-2-6-23(16)10-15-4-5-19(21)20(22)7-15/h2-7,14,17-18,26H,8-13H2,1H3/t14-,17?,18-/m1/s1
InChIKeyWZKVUBPBNVLPFC-FHKHCFAMSA-N
MW394.35 g/mol
LogP3.48
Rot. Bonds4

About (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

(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 (PubChem CID 46960337) has the molecular formula C20H25Cl2N3O and a molecular weight of 394.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46960337
Molecular FormulaC20H25Cl2N3O
Molecular Weight394.35 g/mol
Exact Mass393.14
IUPAC Name(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
SMILESC[C@@H]1CN2C[C@H](O)CC2CN1Cc1cccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H25Cl2N3O/c1-14-9-25-13-18(26)8-17(25)12-24(14)11-16-3-2-6-23(16)10-15-4-5-19(21)20(22)7-15/h2-7,14,17-18,26H,8-13H2,1H3/t14-,17?,18-/m1/s1
InChIKeyWZKVUBPBNVLPFC-FHKHCFAMSA-N
XLogP3.48
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN2C[C@H](O)CC2CN1Cc1cccn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is WZKVUBPBNVLPFC-FHKHCFAMSA-N. The full InChI is InChI=1S/C20H25Cl2N3O/c1-14-9-25-13-18(26)8-17(25)12-24(14)11-16-3-2-6-23(16)10-15-4-5-19(21)20(22)7-15/h2-7,14,17-18,26H,8-13H2,1H3/t14-,17?,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46960337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).