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

C26H31N3O — CID 4062615

IUPAC1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cccc(NC(=O)N2CCn3cccc3C2c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C26H31N3O/c1-18-8-6-9-22(19(18)2)27-25(30)29-17-16-28-15-7-10-23(28)24(29)20-11-13-21(14-12-20)26(3,4)5/h6-15,24H,16-17H2,1-5H3,(H,27,30)
InChIKeyNVTMOXSFFYSEDM-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.04
Rot. Bonds2

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

1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 4062615) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID4062615
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cccc(NC(=O)N2CCn3cccc3C2c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C26H31N3O/c1-18-8-6-9-22(19(18)2)27-25(30)29-17-16-28-15-7-10-23(28)24(29)20-11-13-21(14-12-20)26(3,4)5/h6-15,24H,16-17H2,1-5H3,(H,27,30)
InChIKeyNVTMOXSFFYSEDM-UHFFFAOYSA-N
XLogP6.04
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4120193
(1S)-1-(4-tert-butylphenyl)-N-(2-ethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92956454
N-(4-tert-butylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994589
N-(4-tert-butylphenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994443
(1R)-N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670302
(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 93115188
N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994519
N-(2-methoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4060887
(1S)-N-(2,6-difluorophenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387626
1-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810849
3-(2,3-dimethylphenyl)-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 3492496
N-(2-ethylphenyl)-1-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 5076288

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 4062615) is 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is Cc1cccc(NC(=O)N2CCn3cccc3C2c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is NVTMOXSFFYSEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-18-8-6-9-22(19(18)2)27-25(30)29-17-16-28-15-7-10-23(28)24(29)20-11-13-21(14-12-20)26(3,4)5/h6-15,24H,16-17H2,1-5H3,(H,27,30).
What are the key properties of 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 4062615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).