[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide

C23H17N3O3 — CID 87942732

IUPAC[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
SMILES[N-]=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H17N3O3/c24-15-19-20(21(23(28)25-22(19)27)26-13-5-2-6-14-26)16-9-11-18(12-10-16)29-17-7-3-1-4-8-17/h1-14,20-21H,(H,25,27,28)/t20-,21+/m0/s1
InChIKeyOBDIXEUBYKBXPH-LEWJYISDSA-N
MW383.41 g/mol
LogP2.91
Rot. Bonds4

About [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide

[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide (PubChem CID 87942732) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide.

Molecular Properties

Compound Name[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
PubChem CID87942732
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
SMILES[N-]=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H17N3O3/c24-15-19-20(21(23(28)25-22(19)27)26-13-5-2-6-14-26)16-9-11-18(12-10-16)29-17-7-3-1-4-8-17/h1-14,20-21H,(H,25,27,28)/t20-,21+/m0/s1
InChIKeyOBDIXEUBYKBXPH-LEWJYISDSA-N
XLogP2.91
TPSA81.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The IUPAC name of [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide (CID 87942732) is [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide.
What is the SMILES notation for [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The canonical SMILES for [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide is [N-]=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The InChIKey is OBDIXEUBYKBXPH-LEWJYISDSA-N. The full InChI is InChI=1S/C23H17N3O3/c24-15-19-20(21(23(28)25-22(19)27)26-13-5-2-6-14-26)16-9-11-18(12-10-16)29-17-7-3-1-4-8-17/h1-14,20-21H,(H,25,27,28)/t20-,21+/m0/s1.
What are the key properties of [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide has a molecular weight of 383.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide is sourced from PubChem (CID 87942732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).