(1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C26H31N3O — CID 92956454

IUPAC(1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCc1ccccc1NC(=O)N1CCn2cccc2[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H31N3O/c1-5-19-9-6-7-10-22(19)27-25(30)29-18-17-28-16-8-11-23(28)24(29)20-12-14-21(15-13-20)26(2,3)4/h6-16,24H,5,17-18H2,1-4H3,(H,27,30)/t24-/m0/s1
InChIKeyMHBLQDOYQDJLFP-DEOSSOPVSA-N
MW401.55 g/mol
LogP5.99
Rot. Bonds3

About (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 92956454) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID92956454
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name(1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCc1ccccc1NC(=O)N1CCn2cccc2[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H31N3O/c1-5-19-9-6-7-10-22(19)27-25(30)29-18-17-28-16-8-11-23(28)24(29)20-12-14-21(15-13-20)26(2,3)4/h6-16,24H,5,17-18H2,1-4H3,(H,27,30)/t24-/m0/s1
InChIKeyMHBLQDOYQDJLFP-DEOSSOPVSA-N
XLogP5.99
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4062615
N-(2-ethylphenyl)-1-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 5076288
1-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4120193
N-(4-tert-butylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994589
(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 93115188
(1R)-N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670302
N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994519
N-(4-tert-butylphenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994443
(2S)-2-(4-tert-butylphenyl)-N-(2-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025251
N-(2-methoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4060887
1-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810849
(1R)-N-(2-chloro-3-pyridinyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 95163655

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 92956454) is (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CCc1ccccc1NC(=O)N1CCn2cccc2[C@@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is MHBLQDOYQDJLFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N3O/c1-5-19-9-6-7-10-22(19)27-25(30)29-18-17-28-16-8-11-23(28)24(29)20-12-14-21(15-13-20)26(2,3)4/h6-16,24H,5,17-18H2,1-4H3,(H,27,30)/t24-/m0/s1.
What are the key properties of (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 92956454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).