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

C36H48N6O3 — CID 132517142

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIInChI=1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)
InChIKeySZAYCVHJDOWSNY-UHFFFAOYSA-N
MW612.82 g/mol
LogP4.62
Rot. Bonds8

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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (PubChem CID 132517142) has the molecular formula C36H48N6O3 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
PubChem CID132517142
Molecular FormulaC36H48N6O3
Molecular Weight612.82 g/mol
Exact Mass612.38
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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIInChI=1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)
InChIKeySZAYCVHJDOWSNY-UHFFFAOYSA-N
XLogP4.62
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.82
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (CID 132517142) 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is CCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?
The InChIKey is SZAYCVHJDOWSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44).
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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide has a molecular weight of 612.82 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 132517142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).