[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate

C28H31N3O4 — CID 136622810

IUPAC[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate
SMILESCc1cc(/C(C[C@@H](c2ccc(N3CCC(OC(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
InChIInChI=1S/C28H31N3O4/c1-19-5-3-4-6-25(19)26(18-27(30-34)22-11-14-29-20(2)17-22)21-7-9-23(10-8-21)31-15-12-24(13-16-31)35-28(32)33/h3-11,14,17,24,26,34H,12-13,15-16,18H2,1-2H3,(H,32,33)/b30-27+/t26-/m0/s1
InChIKeyFZWWYKVMAYVNOX-MMZFVREHSA-N
MW473.57 g/mol
LogP5.76
Rot. Bonds7

About [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate

[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 136622810) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate
PubChem CID136622810
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate
SMILESCc1cc(/C(C[C@@H](c2ccc(N3CCC(OC(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
InChIInChI=1S/C28H31N3O4/c1-19-5-3-4-6-25(19)26(18-27(30-34)22-11-14-29-20(2)17-22)21-7-9-23(10-8-21)31-15-12-24(13-16-31)35-28(32)33/h3-11,14,17,24,26,34H,12-13,15-16,18H2,1-2H3,(H,32,33)/b30-27+/t26-/m0/s1
InChIKeyFZWWYKVMAYVNOX-MMZFVREHSA-N
XLogP5.76
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate
CID 173039163
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339531
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide
CID 154041480
methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 173006363
N-(2-hydroxyethyl)-4-[3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]-N-methylbenzamide
CID 173039080
methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate
CID 66666126
2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid
CID 173006360
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
CID 173039146
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate (CID 136622810) is [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate is Cc1cc(/C(C[C@@H](c2ccc(N3CCC(OC(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1.
What is the InChIKey of [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is FZWWYKVMAYVNOX-MMZFVREHSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-5-3-4-6-25(19)26(18-27(30-34)22-11-14-29-20(2)17-22)21-7-9-23(10-8-21)31-15-12-24(13-16-31)35-28(32)33/h3-11,14,17,24,26,34H,12-13,15-16,18H2,1-2H3,(H,32,33)/b30-27+/t26-/m0/s1.
What are the key properties of [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate?
[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 473.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 136622810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).