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

C29H33N5O2 — CID 167647332

IUPAC4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
SMILESCCCCN1CCc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4n3)cc(OC)c2C1
InChIInChI=1S/C29H33N5O2/c1-5-6-12-34-13-11-21-14-22(15-26(36-4)24(21)18-34)25-17-31-28-27(32-25)23(16-30-28)19-7-9-20(10-8-19)29(35)33(2)3/h7-10,14-17H,5-6,11-13,18H2,1-4H3,(H,30,31)
InChIKeyVYCYGJOVOMSCTD-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.16
Rot. Bonds7

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

4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (PubChem CID 167647332) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
PubChem CID167647332
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
SMILESCCCCN1CCc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4n3)cc(OC)c2C1
InChIInChI=1S/C29H33N5O2/c1-5-6-12-34-13-11-21-14-22(15-26(36-4)24(21)18-34)25-17-31-28-27(32-25)23(16-30-28)19-7-9-20(10-8-19)29(35)33(2)3/h7-10,14-17H,5-6,11-13,18H2,1-4H3,(H,30,31)
InChIKeyVYCYGJOVOMSCTD-UHFFFAOYSA-N
XLogP5.16
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (CID 167647332) is 4-[2-(2-butyl-8-methoxy-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-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is CCCCN1CCc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4n3)cc(OC)c2C1.
What is the InChIKey of 4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The InChIKey is VYCYGJOVOMSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-5-6-12-34-13-11-21-14-22(15-26(36-4)24(21)18-34)25-17-31-28-27(32-25)23(16-30-28)19-7-9-20(10-8-19)29(35)33(2)3/h7-10,14-17H,5-6,11-13,18H2,1-4H3,(H,30,31).
What are the key properties of 4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide has a molecular weight of 483.62 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butyl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 167647332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).