4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide

C28H31N5O3 — CID 155457601

IUPAC4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
SMILESCOCCN1CCc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4n3)cc(OC)c2C1
InChIInChI=1S/C28H31N5O3/c1-32(2)28(34)19-7-5-18(6-8-19)22-15-29-27-26(22)31-24(16-30-27)21-13-20-9-10-33(11-12-35-3)17-23(20)25(14-21)36-4/h5-8,13-16H,9-12,17H2,1-4H3,(H,29,30)
InChIKeyPZKFRKWINBSHGR-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.01
Rot. Bonds7

About 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide

4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (PubChem CID 155457601) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
PubChem CID155457601
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
SMILESCOCCN1CCc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4n3)cc(OC)c2C1
InChIInChI=1S/C28H31N5O3/c1-32(2)28(34)19-7-5-18(6-8-19)22-15-29-27-26(22)31-24(16-30-27)21-13-20-9-10-33(11-12-35-3)17-23(20)25(14-21)36-4/h5-8,13-16H,9-12,17H2,1-4H3,(H,29,30)
InChIKeyPZKFRKWINBSHGR-UHFFFAOYSA-N
XLogP4.01
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (CID 155457601) is 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is COCCN1CCc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4n3)cc(OC)c2C1.
What is the InChIKey of 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The InChIKey is PZKFRKWINBSHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-32(2)28(34)19-7-5-18(6-8-19)22-15-29-27-26(22)31-24(16-30-27)21-13-20-9-10-33(11-12-35-3)17-23(20)25(14-21)36-4/h5-8,13-16H,9-12,17H2,1-4H3,(H,29,30).
What are the key properties of 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide has a molecular weight of 485.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155457601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).