(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

C22H31N3O3 — CID 110211388

IUPAC(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
SMILESCOc1ccccc1OCCn1cccc1CN1CC2C[C@@H](O)CN2C[C@@H]1C
InChIInChI=1S/C22H31N3O3/c1-17-13-25-16-20(26)12-19(25)15-24(17)14-18-6-5-9-23(18)10-11-28-22-8-4-3-7-21(22)27-2/h3-9,17,19-20,26H,10-16H2,1-2H3/t17-,19?,20+/m0/s1
InChIKeyFWSYSNAEYOYVKK-JVPALSCHSA-N
MW385.51 g/mol
LogP2.21
Rot. Bonds7

About (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

(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 (PubChem CID 110211388) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110211388
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(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
SMILESCOc1ccccc1OCCn1cccc1CN1CC2C[C@@H](O)CN2C[C@@H]1C
InChIInChI=1S/C22H31N3O3/c1-17-13-25-16-20(26)12-19(25)15-24(17)14-18-6-5-9-23(18)10-11-28-22-8-4-3-7-21(22)27-2/h3-9,17,19-20,26H,10-16H2,1-2H3/t17-,19?,20+/m0/s1
InChIKeyFWSYSNAEYOYVKK-JVPALSCHSA-N
XLogP2.21
TPSA50.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1OCCn1cccc1CN1CC2C[C@@H](O)CN2C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is FWSYSNAEYOYVKK-JVPALSCHSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-17-13-25-16-20(26)12-19(25)15-24(17)14-18-6-5-9-23(18)10-11-28-22-8-4-3-7-21(22)27-2/h3-9,17,19-20,26H,10-16H2,1-2H3/t17-,19?,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.51 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110211388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).