N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide

C20H31N3O2 — CID 70784243

IUPACN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide
SMILESCN1CCN2C[C@@H](NC(=O)c3ccc(CCC(C)(C)O)cc3)C[C@H]2C1
InChIInChI=1S/C20H31N3O2/c1-20(2,25)9-8-15-4-6-16(7-5-15)19(24)21-17-12-18-14-22(3)10-11-23(18)13-17/h4-7,17-18,25H,8-14H2,1-3H3,(H,21,24)/t17-,18-/m0/s1
InChIKeyBQDWZHDZHMRKLE-ROUUACIJSA-N
MW345.49 g/mol
LogP1.51
Rot. Bonds5

About N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide

N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide (PubChem CID 70784243) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide
PubChem CID70784243
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide
SMILESCN1CCN2C[C@@H](NC(=O)c3ccc(CCC(C)(C)O)cc3)C[C@H]2C1
InChIInChI=1S/C20H31N3O2/c1-20(2,25)9-8-15-4-6-16(7-5-15)19(24)21-17-12-18-14-22(3)10-11-23(18)13-17/h4-7,17-18,25H,8-14H2,1-3H3,(H,21,24)/t17-,18-/m0/s1
InChIKeyBQDWZHDZHMRKLE-ROUUACIJSA-N
XLogP1.51
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide with MolForge

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Related Compounds

N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide
CID 56750459
[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
4-(3-hydroxy-3-methylbutyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]benzamide
CID 56911223
4-(3-hydroxy-3-methylbutyl)-N-[[(2S)-1-methylpiperidin-2-yl]methyl]benzamide
CID 95873116
4-(3-hydroxy-3-methylbutyl)-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide
CID 95886609
4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
CID 56896027
4-(3-hydroxy-3-methylbutyl)-N-[2-[(3S)-oxan-3-yl]ethyl]benzamide
CID 95874324
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70752813
4-(3-hydroxy-3-methylbutyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 56909604
N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide
CID 71544267
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 56758862
N-[(7S,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
CID 71544209

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide (CID 70784243) is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide is CN1CCN2C[C@@H](NC(=O)c3ccc(CCC(C)(C)O)cc3)C[C@H]2C1.
What is the InChIKey of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide?
The InChIKey is BQDWZHDZHMRKLE-ROUUACIJSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,25)9-8-15-4-6-16(7-5-15)19(24)21-17-12-18-14-22(3)10-11-23(18)13-17/h4-7,17-18,25H,8-14H2,1-3H3,(H,21,24)/t17-,18-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide?
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide has a molecular weight of 345.49 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide is sourced from PubChem (CID 70784243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).