(2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine

C29H32N6O — CID 11443019

IUPAC(2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine
SMILESCc1cccnc1[C@H]1C/C(=N\OCc2ccccc2)C[C@@H](c2ncccc2C)N1CCc1cnc[nH]1
InChIInChI=1S/C29H32N6O/c1-21-8-6-13-31-28(21)26-16-25(34-36-19-23-10-4-3-5-11-23)17-27(29-22(2)9-7-14-32-29)35(26)15-12-24-18-30-20-33-24/h3-11,13-14,18,20,26-27H,12,15-17,19H2,1-2H3,(H,30,33)/b34-25-/t26-,27+/m0/s1
InChIKeyNXNQVWWMHJRACH-PDHUUPCTSA-N
MW480.62 g/mol
LogP5.51
Rot. Bonds8

About (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine

(2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine (PubChem CID 11443019) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine.

Molecular Properties

Compound Name(2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine
PubChem CID11443019
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name(2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine
SMILESCc1cccnc1[C@H]1C/C(=N\OCc2ccccc2)C[C@@H](c2ncccc2C)N1CCc1cnc[nH]1
InChIInChI=1S/C29H32N6O/c1-21-8-6-13-31-28(21)26-16-25(34-36-19-23-10-4-3-5-11-23)17-27(29-22(2)9-7-14-32-29)35(26)15-12-24-18-30-20-33-24/h3-11,13-14,18,20,26-27H,12,15-17,19H2,1-2H3,(H,30,33)/b34-25-/t26-,27+/m0/s1
InChIKeyNXNQVWWMHJRACH-PDHUUPCTSA-N
XLogP5.51
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine?
The IUPAC name of (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine (CID 11443019) is (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine.
What is the SMILES notation for (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine?
The canonical SMILES for (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine is Cc1cccnc1[C@H]1C/C(=N\OCc2ccccc2)C[C@@H](c2ncccc2C)N1CCc1cnc[nH]1.
What is the InChIKey of (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine?
The InChIKey is NXNQVWWMHJRACH-PDHUUPCTSA-N. The full InChI is InChI=1S/C29H32N6O/c1-21-8-6-13-31-28(21)26-16-25(34-36-19-23-10-4-3-5-11-23)17-27(29-22(2)9-7-14-32-29)35(26)15-12-24-18-30-20-33-24/h3-11,13-14,18,20,26-27H,12,15-17,19H2,1-2H3,(H,30,33)/b34-25-/t26-,27+/m0/s1.
What are the key properties of (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine?
(2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine has a molecular weight of 480.62 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)-N-phenylmethoxypiperidin-4-imine is sourced from PubChem (CID 11443019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).