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

C36H44N4O4 — CID 175807364

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-phenyl-6-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1c(-c2ccccc2)cc(N(CC)C2CCOCC2)c(C)c1C(=O)NCc1c2c(c(C)[nH]c1=O)CCCC2
InChIInChI=1S/C36H44N4O4/c1-5-33(41)37-21-30-29(25-12-8-7-9-13-25)20-32(40(6-2)26-16-18-44-19-17-26)23(3)34(30)36(43)38-22-31-28-15-11-10-14-27(28)24(4)39-35(31)42/h5,7-9,12-13,20,26H,1,6,10-11,14-19,21-22H2,2-4H3,(H,37,41)(H,38,43)(H,39,42)
InChIKeyMRXRFKSADFVVGG-UHFFFAOYSA-N
MW596.77 g/mol
LogP5.28
Rot. Bonds10

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-phenyl-6-[(prop-2-enoylamino)methyl]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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 175807364) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 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-phenyl-6-[(prop-2-enoylamino)methyl]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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide
PubChem CID175807364
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1c(-c2ccccc2)cc(N(CC)C2CCOCC2)c(C)c1C(=O)NCc1c2c(c(C)[nH]c1=O)CCCC2
InChIInChI=1S/C36H44N4O4/c1-5-33(41)37-21-30-29(25-12-8-7-9-13-25)20-32(40(6-2)26-16-18-44-19-17-26)23(3)34(30)36(43)38-22-31-28-15-11-10-14-27(28)24(4)39-35(31)42/h5,7-9,12-13,20,26H,1,6,10-11,14-19,21-22H2,2-4H3,(H,37,41)(H,38,43)(H,39,42)
InChIKeyMRXRFKSADFVVGG-UHFFFAOYSA-N
XLogP5.28
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide with MolForge

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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-phenyl-6-[(prop-2-enoylamino)methyl]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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide (CID 175807364) 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-phenyl-6-[(prop-2-enoylamino)methyl]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-phenyl-6-[(prop-2-enoylamino)methyl]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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1c(-c2ccccc2)cc(N(CC)C2CCOCC2)c(C)c1C(=O)NCc1c2c(c(C)[nH]c1=O)CCCC2.
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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is MRXRFKSADFVVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-5-33(41)37-21-30-29(25-12-8-7-9-13-25)20-32(40(6-2)26-16-18-44-19-17-26)23(3)34(30)36(43)38-22-31-28-15-11-10-14-27(28)24(4)39-35(31)42/h5,7-9,12-13,20,26H,1,6,10-11,14-19,21-22H2,2-4H3,(H,37,41)(H,38,43)(H,39,42).
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-phenyl-6-[(prop-2-enoylamino)methyl]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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 596.77 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-phenyl-6-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 175807364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).