N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride

C32H32ClN5O3S — CID 171617338

IUPACN,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
SMILESCc1ccc(-c2cc(C)c3c(c2)CCNC3)c(S(=O)(=O)c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)c1.Cl
InChIInChI=1S/C32H31N5O3S.ClH/c1-19-5-10-25(24-14-20(2)26-16-33-12-11-23(26)15-24)28(13-19)41(39,40)29-18-35-31-30(36-29)27(17-34-31)21-6-8-22(9-7-21)32(38)37(3)4;/h5-10,13-15,17-18,33H,11-12,16H2,1-4H3,(H,34,35);1H
InChIKeyNITBXPVHCSDDMT-UHFFFAOYSA-N
MW602.16 g/mol
LogP5.51
Rot. Bonds5

About N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride

N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride (PubChem CID 171617338) has the molecular formula C32H32ClN5O3S and a molecular weight of 602.16 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
PubChem CID171617338
Molecular FormulaC32H32ClN5O3S
Molecular Weight602.16 g/mol
Exact Mass601.19
IUPAC NameN,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride
SMILESCc1ccc(-c2cc(C)c3c(c2)CCNC3)c(S(=O)(=O)c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)c1.Cl
InChIInChI=1S/C32H31N5O3S.ClH/c1-19-5-10-25(24-14-20(2)26-16-33-12-11-23(26)15-24)28(13-19)41(39,40)29-18-35-31-30(36-29)27(17-34-31)21-6-8-22(9-7-21)32(38)37(3)4;/h5-10,13-15,17-18,33H,11-12,16H2,1-4H3,(H,34,35);1H
InChIKeyNITBXPVHCSDDMT-UHFFFAOYSA-N
XLogP5.51
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.16
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride?
The IUPAC name of N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride (CID 171617338) is N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride.
What is the SMILES notation for N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride?
The canonical SMILES for N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride is Cc1ccc(-c2cc(C)c3c(c2)CCNC3)c(S(=O)(=O)c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)c1.Cl.
What is the InChIKey of N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride?
The InChIKey is NITBXPVHCSDDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3S.ClH/c1-19-5-10-25(24-14-20(2)26-16-33-12-11-23(26)15-24)28(13-19)41(39,40)29-18-35-31-30(36-29)27(17-34-31)21-6-8-22(9-7-21)32(38)37(3)4;/h5-10,13-15,17-18,33H,11-12,16H2,1-4H3,(H,34,35);1H.
What are the key properties of N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride?
N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride has a molecular weight of 602.16 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[5-methyl-2-(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;hydrochloride is sourced from PubChem (CID 171617338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).