8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine

C40H41N5O — CID 22016812

IUPAC8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
SMILESCCC(C)C1c2nc(-c3ccccc3OC)cn2CCN1Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C40H41N5O/c1-4-30(2)38-39-42-36(35-22-14-15-23-37(35)46-3)28-44(39)25-24-43(38)26-34-27-45(29-41-34)40(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-23,27-30,38H,4,24-26H2,1-3H3
InChIKeyKPQRBHYYJWYJOM-UHFFFAOYSA-N
MW607.80 g/mol
LogP8.20
Rot. Bonds10

About 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine

8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine (PubChem CID 22016812) has the molecular formula C40H41N5O and a molecular weight of 607.80 g/mol. Its IUPAC name is 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
PubChem CID22016812
Molecular FormulaC40H41N5O
Molecular Weight607.80 g/mol
Exact Mass607.33
IUPAC Name8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
SMILESCCC(C)C1c2nc(-c3ccccc3OC)cn2CCN1Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C40H41N5O/c1-4-30(2)38-39-42-36(35-22-14-15-23-37(35)46-3)28-44(39)25-24-43(38)26-34-27-45(29-41-34)40(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-23,27-30,38H,4,24-26H2,1-3H3
InChIKeyKPQRBHYYJWYJOM-UHFFFAOYSA-N
XLogP8.20
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine?
The IUPAC name of 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine (CID 22016812) is 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine.
What is the SMILES notation for 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine?
The canonical SMILES for 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine is CCC(C)C1c2nc(-c3ccccc3OC)cn2CCN1Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine?
The InChIKey is KPQRBHYYJWYJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O/c1-4-30(2)38-39-42-36(35-22-14-15-23-37(35)46-3)28-44(39)25-24-43(38)26-34-27-45(29-41-34)40(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-23,27-30,38H,4,24-26H2,1-3H3.
What are the key properties of 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine?
8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine has a molecular weight of 607.80 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yl-2-(2-methoxyphenyl)-7-[(1-tritylimidazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine is sourced from PubChem (CID 22016812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).