2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone

C26H31ClN4O2 — CID 157299397

IUPAC2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCNCC4)nc3)C2(C)C)cc1Cl
InChIInChI=1S/C26H31ClN4O2/c1-25(2)22(26(3,4)24(25)33-18-7-8-20(28-5)19(27)14-18)15-21(32)17-6-9-23(30-16-17)31-12-10-29-11-13-31/h6-9,14,16,22,24,29H,10-13,15H2,1-4H3
InChIKeySNQKSBBIWXYCHO-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.40
Rot. Bonds6

About 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone

2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone (PubChem CID 157299397) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone
PubChem CID157299397
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCNCC4)nc3)C2(C)C)cc1Cl
InChIInChI=1S/C26H31ClN4O2/c1-25(2)22(26(3,4)24(25)33-18-7-8-20(28-5)19(27)14-18)15-21(32)17-6-9-23(30-16-17)31-12-10-29-11-13-31/h6-9,14,16,22,24,29H,10-13,15H2,1-4H3
InChIKeySNQKSBBIWXYCHO-UHFFFAOYSA-N
XLogP5.40
TPSA58.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone
CID 158779245
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 170666615
2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 153454080
2-[4-[2-[1-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 153104309
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
CID 169022707
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 167417221
6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 167417333
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(2-piperidin-4-yl-2,7-diazaspiro[3.5]nonan-7-yl)pyrazine-2-carboxamide
CID 167417790
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 162688899

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone?
The IUPAC name of 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone (CID 157299397) is 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone is [C-]#[N+]c1ccc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCNCC4)nc3)C2(C)C)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone?
The InChIKey is SNQKSBBIWXYCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-25(2)22(26(3,4)24(25)33-18-7-8-20(28-5)19(27)14-18)15-21(32)17-6-9-23(30-16-17)31-12-10-29-11-13-31/h6-9,14,16,22,24,29H,10-13,15H2,1-4H3.
What are the key properties of 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone?
2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone has a molecular weight of 467.01 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone is sourced from PubChem (CID 157299397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).