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

C27H29N5O — CID 175950937

IUPAC3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4cccc(C(=O)N(C)C)c4C)c3n2)cc2c1CN(C)CC2
InChIInChI=1S/C27H29N5O/c1-16-11-19(12-18-9-10-32(5)15-23(16)18)24-14-29-26-25(30-24)22(13-28-26)20-7-6-8-21(17(20)2)27(33)31(3)4/h6-8,11-14H,9-10,15H2,1-5H3,(H,28,29)
InChIKeyZDACDPKLWSLOTQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.60
Rot. Bonds3

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

3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide (PubChem CID 175950937) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
PubChem CID175950937
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4cccc(C(=O)N(C)C)c4C)c3n2)cc2c1CN(C)CC2
InChIInChI=1S/C27H29N5O/c1-16-11-19(12-18-9-10-32(5)15-23(16)18)24-14-29-26-25(30-24)22(13-28-26)20-7-6-8-21(17(20)2)27(33)31(3)4/h6-8,11-14H,9-10,15H2,1-5H3,(H,28,29)
InChIKeyZDACDPKLWSLOTQ-UHFFFAOYSA-N
XLogP4.60
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide?
The IUPAC name of 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide (CID 175950937) is 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide?
The canonical SMILES for 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide is Cc1cc(-c2cnc3[nH]cc(-c4cccc(C(=O)N(C)C)c4C)c3n2)cc2c1CN(C)CC2.
What is the InChIKey of 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide?
The InChIKey is ZDACDPKLWSLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-16-11-19(12-18-9-10-32(5)15-23(16)18)24-14-29-26-25(30-24)22(13-28-26)20-7-6-8-21(17(20)2)27(33)31(3)4/h6-8,11-14H,9-10,15H2,1-5H3,(H,28,29).
What are the key properties of 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide?
3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 175950937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).