4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide

C37H39N5O5S — CID 163208239

IUPAC4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
SMILESCOc1cc(-c2ccc(C)cc2S(=O)(=O)c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@@H]5CCOC5)cc4)c3n2)cc2c1CN(C)CC2
InChIInChI=1S/C37H39N5O5S/c1-23-5-10-29(28-16-27-11-13-41(2)21-31(27)32(17-28)46-4)33(15-23)48(44,45)34-19-39-36-35(40-34)30(18-38-36)25-6-8-26(9-7-25)37(43)42(3)20-24-12-14-47-22-24/h5-10,15-19,24H,11-14,20-22H2,1-4H3,(H,38,39)/t24-/m0/s1
InChIKeyIEFGPKMSLGOAKM-DEOSSOPVSA-N
MW665.82 g/mol
LogP5.54
Rot. Bonds8

About 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide

4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide (PubChem CID 163208239) has the molecular formula C37H39N5O5S and a molecular weight of 665.82 g/mol. Its IUPAC name is 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
PubChem CID163208239
Molecular FormulaC37H39N5O5S
Molecular Weight665.82 g/mol
Exact Mass665.27
IUPAC Name4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
SMILESCOc1cc(-c2ccc(C)cc2S(=O)(=O)c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@@H]5CCOC5)cc4)c3n2)cc2c1CN(C)CC2
InChIInChI=1S/C37H39N5O5S/c1-23-5-10-29(28-16-27-11-13-41(2)21-31(27)32(17-28)46-4)33(15-23)48(44,45)34-19-39-36-35(40-34)30(18-38-36)25-6-8-26(9-7-25)37(43)42(3)20-24-12-14-47-22-24/h5-10,15-19,24H,11-14,20-22H2,1-4H3,(H,38,39)/t24-/m0/s1
InChIKeyIEFGPKMSLGOAKM-DEOSSOPVSA-N
XLogP5.54
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide?
The IUPAC name of 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide (CID 163208239) is 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide?
The canonical SMILES for 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide is COc1cc(-c2ccc(C)cc2S(=O)(=O)c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@@H]5CCOC5)cc4)c3n2)cc2c1CN(C)CC2.
What is the InChIKey of 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide?
The InChIKey is IEFGPKMSLGOAKM-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H39N5O5S/c1-23-5-10-29(28-16-27-11-13-41(2)21-31(27)32(17-28)46-4)33(15-23)48(44,45)34-19-39-36-35(40-34)30(18-38-36)25-6-8-26(9-7-25)37(43)42(3)20-24-12-14-47-22-24/h5-10,15-19,24H,11-14,20-22H2,1-4H3,(H,38,39)/t24-/m0/s1.
What are the key properties of 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide?
4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide has a molecular weight of 665.82 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-methylphenyl]sulfonyl-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide is sourced from PubChem (CID 163208239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).