(7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide

C22H25N3O2 — CID 155901532

IUPAC(7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCNC(=O)[C@@H]1CN2CCN(C(=O)c3ccccc3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O2/c1-23-21(26)18-14-24-12-13-25(22(27)17-10-6-3-7-11-17)15-19(24)20(18)16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3,(H,23,26)/t18-,19-,20+/m1/s1
InChIKeyGUUFFFWRBYNDIX-AQNXPRMDSA-N
MW363.46 g/mol
LogP1.97
Rot. Bonds3

About (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide

(7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 155901532) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID155901532
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCNC(=O)[C@@H]1CN2CCN(C(=O)c3ccccc3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O2/c1-23-21(26)18-14-24-12-13-25(22(27)17-10-6-3-7-11-17)15-19(24)20(18)16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3,(H,23,26)/t18-,19-,20+/m1/s1
InChIKeyGUUFFFWRBYNDIX-AQNXPRMDSA-N
XLogP1.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Related Compounds

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[4-[1-(4-aminobenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
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[3-hydroxy-4-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone
CID 54466721
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
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(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
N,1-dimethyl-4-(4-methylbenzoyl)piperazine-2-carboxamide
CID 121451737
4-[(3S)-3-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 124674802
trans-tert-butyl (1R,2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 12068985
[4-[1-(2-aminopropan-2-yl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 147395489

Frequently Asked Questions

What is the IUPAC name of (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide (CID 155901532) is (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide is CNC(=O)[C@@H]1CN2CCN(C(=O)c3ccccc3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is GUUFFFWRBYNDIX-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-23-21(26)18-14-24-12-13-25(22(27)17-10-6-3-7-11-17)15-19(24)20(18)16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3,(H,23,26)/t18-,19-,20+/m1/s1.
What are the key properties of (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
(7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aS)-2-benzoyl-N-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 155901532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).