2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone

C56H64Cl2N6O6 — CID 157224238

IUPAC2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone
SMILES[C-]#[N+]c1cccc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@@]4(C)CCCO4)[C@@H](C)C3)c2C)c1.[C-]#[N+]c1cccc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@]4(C)CCCO4)[C@@H](C)C3)c2C)c1
InChIInChI=1S/2C28H32ClN3O3/c2*1-19-17-31(10-11-32(19)27(34)28(3)9-6-12-35-28)18-23-14-24(29)13-22(20(23)2)16-26(33)21-7-5-8-25(15-21)30-4/h2*5,7-8,13-15,19H,6,9-12,16-18H2,1-3H3/t19-,28+;19-,28-/m00/s1
InChIKeyATIWERVREPUIMI-RAAAPKOSSA-N
MW988.07 g/mol
LogP10.45
Rot. Bonds12

About 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone

2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone (PubChem CID 157224238) has the molecular formula C56H64Cl2N6O6 and a molecular weight of 988.07 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone
PubChem CID157224238
Molecular FormulaC56H64Cl2N6O6
Molecular Weight988.07 g/mol
Exact Mass986.43
IUPAC Name2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone
SMILES[C-]#[N+]c1cccc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@@]4(C)CCCO4)[C@@H](C)C3)c2C)c1.[C-]#[N+]c1cccc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@]4(C)CCCO4)[C@@H](C)C3)c2C)c1
InChIInChI=1S/2C28H32ClN3O3/c2*1-19-17-31(10-11-32(19)27(34)28(3)9-6-12-35-28)18-23-14-24(29)13-22(20(23)2)16-26(33)21-7-5-8-25(15-21)30-4/h2*5,7-8,13-15,19H,6,9-12,16-18H2,1-3H3/t19-,28+;19-,28-/m00/s1
InChIKeyATIWERVREPUIMI-RAAAPKOSSA-N
XLogP10.45
TPSA108.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.07
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone?
The IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone (CID 157224238) is 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone.
What is the SMILES notation for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone?
The canonical SMILES for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone is [C-]#[N+]c1cccc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@@]4(C)CCCO4)[C@@H](C)C3)c2C)c1.[C-]#[N+]c1cccc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@]4(C)CCCO4)[C@@H](C)C3)c2C)c1.
What is the InChIKey of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone?
The InChIKey is ATIWERVREPUIMI-RAAAPKOSSA-N. The full InChI is InChI=1S/2C28H32ClN3O3/c2*1-19-17-31(10-11-32(19)27(34)28(3)9-6-12-35-28)18-23-14-24(29)13-22(20(23)2)16-26(33)21-7-5-8-25(15-21)30-4/h2*5,7-8,13-15,19H,6,9-12,16-18H2,1-3H3/t19-,28+;19-,28-/m00/s1.
What are the key properties of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone?
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone has a molecular weight of 988.07 g/mol, XLogP of 10.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone;2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-2-methyloxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-isocyanophenyl)ethanone is sourced from PubChem (CID 157224238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).