3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C37H48N4O4 — CID 118095629

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIInChI=1S/C37H48N4O4/c1-4-41(30-13-17-44-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-45-20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h9-12,21-22,30H,4-8,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43)
InChIKeyXZGRXFCVHBOVSL-UHFFFAOYSA-N
MW612.82 g/mol
LogP5.31
Rot. Bonds9

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 118095629) has the molecular formula C37H48N4O4 and a molecular weight of 612.82 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID118095629
Molecular FormulaC37H48N4O4
Molecular Weight612.82 g/mol
Exact Mass612.37
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIInChI=1S/C37H48N4O4/c1-4-41(30-13-17-44-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-45-20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h9-12,21-22,30H,4-8,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43)
InChIKeyXZGRXFCVHBOVSL-UHFFFAOYSA-N
XLogP5.31
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide with MolForge

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Related Compounds

Tazemetostat
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CID 71761627
Epz011989
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(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-((tetrahydro-2H-pyran-4-yl)amino)benzamide
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US9738630, Example 5
CID 118095598
N-[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
CID 53900460
3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-N-((4-methoxy-6-methyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-2-methyl-5-(3-morpholino-2,3-dihydro-1H-inden-5-yl)benzamide
CID 155165077
3-Morpholin-4-yl-N-[6-(3-morpholin-4-yl-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-2-yl]-propionamide
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9,10-Anthracenedione, 1,4-bis((3-(4-morpholinyl)propyl)amino)-
CID 386271
3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[4-[3-[2-(2-hydroxyethyl)piperidin-1-yl]propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 188690
3-[2-(hydroxymethyl)-1-piperidyl]-N-[6-[3-[2-(hydroxymethyl)-1-piperidyl]propanoylamino]-9,10-dioxo-2-anthryl]propanamide
CID 374317

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 118095629) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is XZGRXFCVHBOVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O4/c1-4-41(30-13-17-44-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-45-20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h9-12,21-22,30H,4-8,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 612.82 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 118095629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).