(7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C21H25N3O — CID 89466103

IUPAC(7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H]1C[C@H]2CNCCN2C1
InChIInChI=1S/C21H25N3O/c25-21(18-13-19-14-22-11-12-24(19)15-18)23-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,22H,11-15H2,(H,23,25)/t18-,19-/m0/s1
InChIKeyZMNZXWICNYAVGT-OALUTQOASA-N
MW335.45 g/mol
LogP2.19
Rot. Bonds4

About (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 89466103) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID89466103
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H]1C[C@H]2CNCCN2C1
InChIInChI=1S/C21H25N3O/c25-21(18-13-19-14-22-11-12-24(19)15-18)23-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,22H,11-15H2,(H,23,25)/t18-,19-/m0/s1
InChIKeyZMNZXWICNYAVGT-OALUTQOASA-N
XLogP2.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzhydrylpiperidine-4-carboxamide
CID 119263888
(7R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 129416087
N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119689120
N-[(3-fluorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide
CID 119815281
(3S)-N-[(S)-(3-chlorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide
CID 129415304
N-benzhydryl-1-methylpiperidine-3-carboxamide
CID 132650365
N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 78105665
(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
cis-(1R,2S)-N-benzhydryl-2-methylcyclopropane-1-carboxamide
CID 2547181
N-benzhydryl-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 17257415
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 134035144

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 89466103) is (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)[C@H]1C[C@H]2CNCCN2C1.
What is the InChIKey of (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is ZMNZXWICNYAVGT-OALUTQOASA-N. The full InChI is InChI=1S/C21H25N3O/c25-21(18-13-19-14-22-11-12-24(19)15-18)23-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20,22H,11-15H2,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 89466103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).