2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide

C39H53ClN8O5 — CID 142409584

IUPAC2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide
SMILESCC(/C=C(\C=NNC=O)N1CCN(CCCCc2ccc(C(N)=O)cn2)CC1)CCC(=O)NC=O.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C24H35N7O4.C15H18ClNO/c1-19(5-8-23(34)27-17-32)14-22(16-28-29-18-33)31-12-10-30(11-13-31)9-3-2-4-21-7-6-20(15-26-21)24(25)35;1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11/h6-7,14-19H,2-5,8-13H2,1H3,(H2,25,35)(H,29,33)(H,27,32,34);5-7,13H,9H2,1-4H3/b22-14+,28-16?;
InChIKeyAHZSJIBWXMXGPT-LJMLTVKQSA-N
MW749.36 g/mol
LogP4.84
Rot. Bonds17

About 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide

2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 142409584) has the molecular formula C39H53ClN8O5 and a molecular weight of 749.36 g/mol. Its IUPAC name is 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID142409584
Molecular FormulaC39H53ClN8O5
Molecular Weight749.36 g/mol
Exact Mass748.38
IUPAC Name2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide
SMILESCC(/C=C(\C=NNC=O)N1CCN(CCCCc2ccc(C(N)=O)cn2)CC1)CCC(=O)NC=O.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C24H35N7O4.C15H18ClNO/c1-19(5-8-23(34)27-17-32)14-22(16-28-29-18-33)31-12-10-30(11-13-31)9-3-2-4-21-7-6-20(15-26-21)24(25)35;1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11/h6-7,14-19H,2-5,8-13H2,1H3,(H2,25,35)(H,29,33)(H,27,32,34);5-7,13H,9H2,1-4H3/b22-14+,28-16?;
InChIKeyAHZSJIBWXMXGPT-LJMLTVKQSA-N
XLogP4.84
TPSA183.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.36
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931
6-[3-[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 140860711
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]hexyl]pyridine-3-carboxamide
CID 175110012
2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide
CID 176984118
6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide
CID 155797087
6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
CID 168799503
5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 135261984
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
CID 163268180
6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide
CID 162688901
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide
CID 140860738
6-[(3-chloro-4-cyanophenoxy)methyl]pyridine-3-carbohydrazide
CID 102724820

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide (CID 142409584) is 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide is CC(/C=C(\C=NNC=O)N1CCN(CCCCc2ccc(C(N)=O)cn2)CC1)CCC(=O)NC=O.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is AHZSJIBWXMXGPT-LJMLTVKQSA-N. The full InChI is InChI=1S/C24H35N7O4.C15H18ClNO/c1-19(5-8-23(34)27-17-32)14-22(16-28-29-18-33)31-12-10-30(11-13-31)9-3-2-4-21-7-6-20(15-26-21)24(25)35;1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11/h6-7,14-19H,2-5,8-13H2,1H3,(H2,25,35)(H,29,33)(H,27,32,34);5-7,13H,9H2,1-4H3/b22-14+,28-16?;.
What are the key properties of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide?
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 749.36 g/mol, XLogP of 4.84, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 142409584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).