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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C38H51N5O3 — CID 135564171

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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIInChI=1S/C38H51N5O3/c1-5-43(31-14-20-46-21-15-31)36-23-30(29-12-10-28(11-13-29)25-42-18-16-41(4)17-19-42)22-34(26(36)2)37(44)39-24-35-33-9-7-6-8-32(33)27(3)40-38(35)45/h10-13,22-23,31H,5-9,14-21,24-25H2,1-4H3,(H,39,44)(H,40,45)
InChIKeyKBQYYXDCPRZITN-UHFFFAOYSA-N
MW625.86 g/mol
LogP5.22
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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 135564171) has the molecular formula C38H51N5O3 and a molecular weight of 625.86 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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID135564171
Molecular FormulaC38H51N5O3
Molecular Weight625.86 g/mol
Exact Mass625.40
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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIInChI=1S/C38H51N5O3/c1-5-43(31-14-20-46-21-15-31)36-23-30(29-12-10-28(11-13-29)25-42-18-16-41(4)17-19-42)22-34(26(36)2)37(44)39-24-35-33-9-7-6-8-32(33)27(3)40-38(35)45/h10-13,22-23,31H,5-9,14-21,24-25H2,1-4H3,(H,39,44)(H,40,45)
InChIKeyKBQYYXDCPRZITN-UHFFFAOYSA-N
XLogP5.22
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 55.22
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-[(4-methylpiperazin-1-yl)methyl]phenyl]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-[4-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 135564171) 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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCN(C)CC3)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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is KBQYYXDCPRZITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O3/c1-5-43(31-14-20-46-21-15-31)36-23-30(29-12-10-28(11-13-29)25-42-18-16-41(4)17-19-42)22-34(26(36)2)37(44)39-24-35-33-9-7-6-8-32(33)27(3)40-38(35)45/h10-13,22-23,31H,5-9,14-21,24-25H2,1-4H3,(H,39,44)(H,40,45).
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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 625.86 g/mol, XLogP of 5.22, 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-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 135564171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).