1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine

C57H58ClN11O2 — CID 158081982

IUPAC1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
SMILESCc1ccnc(N2CCN(CC#Cc3ccccc3)CC2)c1[N+](=O)[O-].Clc1cccnc1N1CCN(CC#Cc2ccccc2)CC1.[C-]#[N+]c1ccc(C)nc1N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C20H20N4.C19H20N4O2.C18H18ClN3/c1-17-10-11-19(21-2)20(22-17)24-15-13-23(14-16-24)12-6-9-18-7-4-3-5-8-18;1-16-9-10-20-19(18(16)23(24)25)22-14-12-21(13-15-22)11-5-8-17-6-3-2-4-7-17;19-17-9-4-10-20-18(17)22-14-12-21(13-15-22)11-5-8-16-6-2-1-3-7-16/h3-5,7-8,10-11H,12-16H2,1H3;2-4,6-7,9-10H,11-15H2,1H3;1-4,6-7,9-10H,11-15H2
InChIKeyFNBHYMZJIGTJEE-UHFFFAOYSA-N
MW964.62 g/mol
LogP8.50
Rot. Bonds7

About 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine

1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine (PubChem CID 158081982) has the molecular formula C57H58ClN11O2 and a molecular weight of 964.62 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
PubChem CID158081982
Molecular FormulaC57H58ClN11O2
Molecular Weight964.62 g/mol
Exact Mass963.45
IUPAC Name1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
SMILESCc1ccnc(N2CCN(CC#Cc3ccccc3)CC2)c1[N+](=O)[O-].Clc1cccnc1N1CCN(CC#Cc2ccccc2)CC1.[C-]#[N+]c1ccc(C)nc1N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C20H20N4.C19H20N4O2.C18H18ClN3/c1-17-10-11-19(21-2)20(22-17)24-15-13-23(14-16-24)12-6-9-18-7-4-3-5-8-18;1-16-9-10-20-19(18(16)23(24)25)22-14-12-21(13-15-22)11-5-8-17-6-3-2-4-7-17;19-17-9-4-10-20-18(17)22-14-12-21(13-15-22)11-5-8-16-6-2-1-3-7-16/h3-5,7-8,10-11H,12-16H2,1H3;2-4,6-7,9-10H,11-15H2,1H3;1-4,6-7,9-10H,11-15H2
InChIKeyFNBHYMZJIGTJEE-UHFFFAOYSA-N
XLogP8.50
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.62
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine with MolForge

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Related Compounds

1-(3-fluoro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
CID 142827398
1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 126823469
1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane
CID 133394967
8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one
CID 143061285
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444
3-[methyl-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133315438
4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
CID 125424049
4-methyl-3-nitro-2-pyrrol-1-ylpyridine
CID 14222918
2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile
CID 133497748
3,4-dichloro-1-(4-methyl-3-nitro-2-pyridinyl)pyrrole-2,5-dione
CID 121216211
1-[2-(2-chlorophenoxy)ethyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 17419305
4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817338

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine (CID 158081982) is 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine is Cc1ccnc(N2CCN(CC#Cc3ccccc3)CC2)c1[N+](=O)[O-].Clc1cccnc1N1CCN(CC#Cc2ccccc2)CC1.[C-]#[N+]c1ccc(C)nc1N1CCN(CC#Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine?
The InChIKey is FNBHYMZJIGTJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4.C19H20N4O2.C18H18ClN3/c1-17-10-11-19(21-2)20(22-17)24-15-13-23(14-16-24)12-6-9-18-7-4-3-5-8-18;1-16-9-10-20-19(18(16)23(24)25)22-14-12-21(13-15-22)11-5-8-17-6-3-2-4-7-17;19-17-9-4-10-20-18(17)22-14-12-21(13-15-22)11-5-8-16-6-2-1-3-7-16/h3-5,7-8,10-11H,12-16H2,1H3;2-4,6-7,9-10H,11-15H2,1H3;1-4,6-7,9-10H,11-15H2.
What are the key properties of 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine?
1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine has a molecular weight of 964.62 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine is sourced from PubChem (CID 158081982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).