N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide

C23H32N8O2 — CID 166691026

IUPACN-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide
SMILESC/C=C(\N=C(/C)NC(=O)C1=CC(N2CCN(CC)C(=O)C2)=CCN1C)c1nncn1C1CC1
InChIInChI=1S/C23H32N8O2/c1-5-19(22-27-24-15-31(22)17-7-8-17)25-16(3)26-23(33)20-13-18(9-10-28(20)4)30-12-11-29(6-2)21(32)14-30/h5,9,13,15,17H,6-8,10-12,14H2,1-4H3,(H,25,26,33)/b19-5-
InChIKeyDRFXDTKVSRGBLE-IPKBDRFQSA-N
MW452.56 g/mol
LogP1.39
Rot. Bonds6

About N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide

N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide (PubChem CID 166691026) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide
PubChem CID166691026
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC NameN-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide
SMILESC/C=C(\N=C(/C)NC(=O)C1=CC(N2CCN(CC)C(=O)C2)=CCN1C)c1nncn1C1CC1
InChIInChI=1S/C23H32N8O2/c1-5-19(22-27-24-15-31(22)17-7-8-17)25-16(3)26-23(33)20-13-18(9-10-28(20)4)30-12-11-29(6-2)21(32)14-30/h5,9,13,15,17H,6-8,10-12,14H2,1-4H3,(H,25,26,33)/b19-5-
InChIKeyDRFXDTKVSRGBLE-IPKBDRFQSA-N
XLogP1.39
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-2-oxo-1-pyridinyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
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2-[[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62671072
2-(5-amino-2-oxo-1-pyridinyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 62816720
2-(5-amino-2-oxo-1-pyridinyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63329061
5-amino-1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethyl]pyridin-2-one
CID 64582319
1-(1-Methyl-6-oxo-3-pyridinyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 75462294
2-(5-amino-2-oxo-1-pyridinyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80681125
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
CID 90650095
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
CID 91790725
6-oxo-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1,6-dihydropyridine-2-carboxamide
CID 91829248
1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97314655
1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97314656

Frequently Asked Questions

What is the IUPAC name of N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide?
The IUPAC name of N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide (CID 166691026) is N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide.
What is the SMILES notation for N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide?
The canonical SMILES for N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide is C/C=C(\N=C(/C)NC(=O)C1=CC(N2CCN(CC)C(=O)C2)=CCN1C)c1nncn1C1CC1.
What is the InChIKey of N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide?
The InChIKey is DRFXDTKVSRGBLE-IPKBDRFQSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-5-19(22-27-24-15-31(22)17-7-8-17)25-16(3)26-23(33)20-13-18(9-10-28(20)4)30-12-11-29(6-2)21(32)14-30/h5,9,13,15,17H,6-8,10-12,14H2,1-4H3,(H,25,26,33)/b19-5-.
What are the key properties of N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide?
N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[(Z)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)prop-1-enyl]-C-methylcarbonimidoyl]-4-(4-ethyl-3-oxopiperazin-1-yl)-1-methyl-2H-pyridine-6-carboxamide is sourced from PubChem (CID 166691026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).