N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide

C25H35N5O2 — CID 169443729

IUPACN-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide
SMILES[2H]C([2H])([2H])N1CCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)CC1
InChIInChI=1S/C25H35N5O2/c1-18-8-10-29(11-9-18)23-16-19(2)21-17-20(4-5-22(21)27-23)26-24(31)6-7-25(32)30-14-12-28(3)13-15-30/h4-5,16-18H,6-15H2,1-3H3,(H,26,31)/i3D3
InChIKeyMOFONTWOEFAKLR-HPRDVNIFSA-N
MW440.61 g/mol
LogP3.27
Rot. Bonds6

About N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide

N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide (PubChem CID 169443729) has the molecular formula C25H35N5O2 and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide
PubChem CID169443729
Molecular FormulaC25H35N5O2
Molecular Weight440.61 g/mol
Exact Mass440.30
IUPAC NameN-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide
SMILES[2H]C([2H])([2H])N1CCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)CC1
InChIInChI=1S/C25H35N5O2/c1-18-8-10-29(11-9-18)23-16-19(2)21-17-20(4-5-22(21)27-23)26-24(31)6-7-25(32)30-14-12-28(3)13-15-30/h4-5,16-18H,6-15H2,1-3H3,(H,26,31)/i3D3
InChIKeyMOFONTWOEFAKLR-HPRDVNIFSA-N
XLogP3.27
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide?
The IUPAC name of N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide (CID 169443729) is N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide.
What is the SMILES notation for N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide?
The canonical SMILES for N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide is [2H]C([2H])([2H])N1CCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)CC1.
What is the InChIKey of N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide?
The InChIKey is MOFONTWOEFAKLR-HPRDVNIFSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-18-8-10-29(11-9-18)23-16-19(2)21-17-20(4-5-22(21)27-23)26-24(31)6-7-25(32)30-14-12-28(3)13-15-30/h4-5,16-18H,6-15H2,1-3H3,(H,26,31)/i3D3.
What are the key properties of N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide?
N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide has a molecular weight of 440.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide is sourced from PubChem (CID 169443729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).