3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one

C32H36N4O2 — CID 16832269

IUPAC3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(N3CCOCC3)cc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H36N4O2/c1-24-29(32(37)28-22-27(12-13-30(28)33-24)35-18-20-38-21-19-35)23-34-14-16-36(17-15-34)31(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,22,31H,14-21,23H2,1H3,(H,33,37)
InChIKeyHCLYJIDICXETJK-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.58
Rot. Bonds6

About 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one

3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one (PubChem CID 16832269) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one
PubChem CID16832269
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(N3CCOCC3)cc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H36N4O2/c1-24-29(32(37)28-22-27(12-13-30(28)33-24)35-18-20-38-21-19-35)23-34-14-16-36(17-15-34)31(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,22,31H,14-21,23H2,1H3,(H,33,37)
InChIKeyHCLYJIDICXETJK-UHFFFAOYSA-N
XLogP4.58
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one (CID 16832269) is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one is Cc1[nH]c2ccc(N3CCOCC3)cc2c(=O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one?
The InChIKey is HCLYJIDICXETJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-24-29(32(37)28-22-27(12-13-30(28)33-24)35-18-20-38-21-19-35)23-34-14-16-36(17-15-34)31(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,22,31H,14-21,23H2,1H3,(H,33,37).
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one?
3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one has a molecular weight of 508.67 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one is sourced from PubChem (CID 16832269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).