4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol

C15H21BrN2O2 — CID 82983196

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol
SMILESCOc1cc(CN2CCN3CCCC3C2)cc(Br)c1O
InChIInChI=1S/C15H21BrN2O2/c1-20-14-8-11(7-13(16)15(14)19)9-17-5-6-18-4-2-3-12(18)10-17/h7-8,12,19H,2-6,9-10H2,1H3
InChIKeyKMSVHNUCISCXAK-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.44
Rot. Bonds3

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol (PubChem CID 82983196) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol
PubChem CID82983196
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol
SMILESCOc1cc(CN2CCN3CCCC3C2)cc(Br)c1O
InChIInChI=1S/C15H21BrN2O2/c1-20-14-8-11(7-13(16)15(14)19)9-17-5-6-18-4-2-3-12(18)10-17/h7-8,12,19H,2-6,9-10H2,1H3
InChIKeyKMSVHNUCISCXAK-UHFFFAOYSA-N
XLogP2.44
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
2-bromo-4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxyphenol
CID 30842642
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol
CID 114960179
2-bromo-6-methoxy-4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenol
CID 102677741
2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
CID 110022595
2-bromo-6-methoxy-4-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263660
(9aR)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97157855
2-bromo-6-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenol
CID 82983263
ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 30727989
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol (CID 82983196) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol is COc1cc(CN2CCN3CCCC3C2)cc(Br)c1O.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol?
The InChIKey is KMSVHNUCISCXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-20-14-8-11(7-13(16)15(14)19)9-17-5-6-18-4-2-3-12(18)10-17/h7-8,12,19H,2-6,9-10H2,1H3.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol has a molecular weight of 341.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol is sourced from PubChem (CID 82983196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).