4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide

C27H29N5O — CID 167586906

IUPAC4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CCN(C)C5)nc23)cc1C
InChIInChI=1S/C27H29N5O/c1-16-10-18(6-7-21(16)27(33)31(3)4)22-13-28-26-25(22)30-24(14-29-26)20-11-17(2)23-15-32(5)9-8-19(23)12-20/h6-7,10-14H,8-9,15H2,1-5H3,(H,28,29)/i3D3
InChIKeyHXNMNQAPEBXRHV-HPRDVNIFSA-N
MW442.58 g/mol
LogP4.60
Rot. Bonds4

About 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide

4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide (PubChem CID 167586906) has the molecular formula C27H29N5O and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide
PubChem CID167586906
Molecular FormulaC27H29N5O
Molecular Weight442.58 g/mol
Exact Mass442.26
IUPAC Name4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CCN(C)C5)nc23)cc1C
InChIInChI=1S/C27H29N5O/c1-16-10-18(6-7-21(16)27(33)31(3)4)22-13-28-26-25(22)30-24(14-29-26)20-11-17(2)23-15-32(5)9-8-19(23)12-20/h6-7,10-14H,8-9,15H2,1-5H3,(H,28,29)/i3D3
InChIKeyHXNMNQAPEBXRHV-HPRDVNIFSA-N
XLogP4.60
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide?
The IUPAC name of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide (CID 167586906) is 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide?
The canonical SMILES for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CCN(C)C5)nc23)cc1C.
What is the InChIKey of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide?
The InChIKey is HXNMNQAPEBXRHV-HPRDVNIFSA-N. The full InChI is InChI=1S/C27H29N5O/c1-16-10-18(6-7-21(16)27(33)31(3)4)22-13-28-26-25(22)30-24(14-29-26)20-11-17(2)23-15-32(5)9-8-19(23)12-20/h6-7,10-14H,8-9,15H2,1-5H3,(H,28,29)/i3D3.
What are the key properties of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide?
4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide has a molecular weight of 442.58 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 167586906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).