N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

C37H46N6O4 — CID 155457614

IUPACN-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C5CCOCC5)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2
InChIInChI=1S/C37H46N6O4/c1-25-19-29(20-30-23-43(10-7-31(25)30)12-11-42-13-17-47-18-14-42)33-22-39-36-35(40-33)32(21-38-36)26-3-5-28(6-4-26)37(45)41(2)24-34(44)27-8-15-46-16-9-27/h3-6,19-22,27,34,44H,7-18,23-24H2,1-2H3,(H,38,39)/t34-/m0/s1
InChIKeyCJSIHOVPLJXJNZ-UMSFTDKQSA-N
MW638.81 g/mol
LogP4.15
Rot. Bonds9

About N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 155457614) has the molecular formula C37H46N6O4 and a molecular weight of 638.81 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID155457614
Molecular FormulaC37H46N6O4
Molecular Weight638.81 g/mol
Exact Mass638.36
IUPAC NameN-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C5CCOCC5)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2
InChIInChI=1S/C37H46N6O4/c1-25-19-29(20-30-23-43(10-7-31(25)30)12-11-42-13-17-47-18-14-42)33-22-39-36-35(40-33)32(21-38-36)26-3-5-28(6-4-26)37(45)41(2)24-34(44)27-8-15-46-16-9-27/h3-6,19-22,27,34,44H,7-18,23-24H2,1-2H3,(H,38,39)/t34-/m0/s1
InChIKeyCJSIHOVPLJXJNZ-UMSFTDKQSA-N
XLogP4.15
TPSA107.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.81
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 155457614) is N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](O)C5CCOCC5)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is CJSIHOVPLJXJNZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H46N6O4/c1-25-19-29(20-30-23-43(10-7-31(25)30)12-11-42-13-17-47-18-14-42)33-22-39-36-35(40-33)32(21-38-36)26-3-5-28(6-4-26)37(45)41(2)24-34(44)27-8-15-46-16-9-27/h3-6,19-22,27,34,44H,7-18,23-24H2,1-2H3,(H,38,39)/t34-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 638.81 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]-N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 155457614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).