(3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C24H32N2O3 — CID 16677876

IUPAC(3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H32N2O3/c1-27-22-13-19(14-23(28-2)24(22)29-3)15-26-16-20-10-7-11-25(20)17-21(26)12-18-8-5-4-6-9-18/h4-6,8-9,13-14,20-21H,7,10-12,15-17H2,1-3H3/t20-,21-/m0/s1
InChIKeySLROMJHAJNOPMM-SFTDATJTSA-N
MW396.53 g/mol
LogP3.60
Rot. Bonds7

About (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 16677876) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID16677876
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1cc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C24H32N2O3/c1-27-22-13-19(14-23(28-2)24(22)29-3)15-26-16-20-10-7-11-25(20)17-21(26)12-18-8-5-4-6-9-18/h4-6,8-9,13-14,20-21H,7,10-12,15-17H2,1-3H3/t20-,21-/m0/s1
InChIKeySLROMJHAJNOPMM-SFTDATJTSA-N
XLogP3.60
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol
CID 46953969
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 16677840
9-[(3,4,5-trimethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonane
CID 129191839
3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 18464420
(3S,8aS)-2-[(3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604019
(3R)-2-[(2-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211253
(3S,8aR)-3-methyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792133
2-[(3S)-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 110211495
2-[(3S,8aR)-2-[(6-methoxynaphthalen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 92599147
(3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211195
(3R,8aS)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603783

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 16677876) is (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1cc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is SLROMJHAJNOPMM-SFTDATJTSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-27-22-13-19(14-23(28-2)24(22)29-3)15-26-16-20-10-7-11-25(20)17-21(26)12-18-8-5-4-6-9-18/h4-6,8-9,13-14,20-21H,7,10-12,15-17H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 396.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 16677876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).