(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol

C24H32N4O7 — CID 166625083

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(N2CCOCC2)ccc1NCc1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C24H32N4O7/c29-15-21-23(31)24(32)22(30)14-27(21)13-17-3-1-2-16(10-17)12-25-19-5-4-18(11-20(19)28(33)34)26-6-8-35-9-7-26/h1-5,10-11,21-25,29-32H,6-9,12-15H2/t21-,22+,23-,24-/m1/s1
InChIKeyPHNSFXOWQRZVGC-UEQSERJNSA-N
MW488.54 g/mol
LogP0.30
Rot. Bonds8

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol (PubChem CID 166625083) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol
PubChem CID166625083
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol
SMILESO=[N+]([O-])c1cc(N2CCOCC2)ccc1NCc1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIInChI=1S/C24H32N4O7/c29-15-21-23(31)24(32)22(30)14-27(21)13-17-3-1-2-16(10-17)12-25-19-5-4-18(11-20(19)28(33)34)26-6-8-35-9-7-26/h1-5,10-11,21-25,29-32H,6-9,12-15H2/t21-,22+,23-,24-/m1/s1
InChIKeyPHNSFXOWQRZVGC-UEQSERJNSA-N
XLogP0.30
TPSA151.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol (CID 166625083) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol is O=[N+]([O-])c1cc(N2CCOCC2)ccc1NCc1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol?
The InChIKey is PHNSFXOWQRZVGC-UEQSERJNSA-N. The full InChI is InChI=1S/C24H32N4O7/c29-15-21-23(31)24(32)22(30)14-27(21)13-17-3-1-2-16(10-17)12-25-19-5-4-18(11-20(19)28(33)34)26-6-8-35-9-7-26/h1-5,10-11,21-25,29-32H,6-9,12-15H2/t21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol has a molecular weight of 488.54 g/mol, XLogP of 0.30, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[3-[(4-morpholin-4-yl-2-nitroanilino)methyl]phenyl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166625083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).