N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide

C27H32N6O3 — CID 121107800

IUPACN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide
SMILESCC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN(c4ncccc4C#N)CC3)cc21
InChIInChI=1S/C27H32N6O3/c1-18(2)27(36)33-12-4-6-20-7-8-22(15-23(20)33)31-26(35)25(34)30-17-19-9-13-32(14-10-19)24-21(16-28)5-3-11-29-24/h3,5,7-8,11,15,18-19H,4,6,9-10,12-14,17H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyYEVOJMZQZDXWEG-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.86
Rot. Bonds5

About N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide (PubChem CID 121107800) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide.

Molecular Properties

Compound NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide
PubChem CID121107800
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide
SMILESCC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN(c4ncccc4C#N)CC3)cc21
InChIInChI=1S/C27H32N6O3/c1-18(2)27(36)33-12-4-6-20-7-8-22(15-23(20)33)31-26(35)25(34)30-17-19-9-13-32(14-10-19)24-21(16-28)5-3-11-29-24/h3,5,7-8,11,15,18-19H,4,6,9-10,12-14,17H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyYEVOJMZQZDXWEG-UHFFFAOYSA-N
XLogP2.86
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 121107789
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121107805
N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109702
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 72716893
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121107781
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 73167599
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N-ethyloxamide
CID 121107725
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 121108998
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]oxamide
CID 73167597
N-(2,2-dimethoxyethyl)-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 7688029
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 121107742
N-cyclopropyl-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 7688051

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide?
The IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide (CID 121107800) is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide.
What is the SMILES notation for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide?
The canonical SMILES for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide is CC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN(c4ncccc4C#N)CC3)cc21.
What is the InChIKey of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide?
The InChIKey is YEVOJMZQZDXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-18(2)27(36)33-12-4-6-20-7-8-22(15-23(20)33)31-26(35)25(34)30-17-19-9-13-32(14-10-19)24-21(16-28)5-3-11-29-24/h3,5,7-8,11,15,18-19H,4,6,9-10,12-14,17H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide?
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide has a molecular weight of 488.59 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-7-yl]oxamide is sourced from PubChem (CID 121107800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).