(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C19H31N5O4 — CID 158042559

IUPAC(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCc1cc(N=[N+]=[N-])ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H31N5O4/c1-13-10-14(22-23-20)6-7-15(13)21-8-4-2-3-5-9-24-11-17(26)19(28)18(27)16(24)12-25/h6-7,10,16-19,21,25-28H,2-5,8-9,11-12H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyFINJILOMBUPCPN-FCGDIQPGSA-N
MW393.49 g/mol
LogP1.67
Rot. Bonds10

About (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 158042559) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID158042559
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCc1cc(N=[N+]=[N-])ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H31N5O4/c1-13-10-14(22-23-20)6-7-15(13)21-8-4-2-3-5-9-24-11-17(26)19(28)18(27)16(24)12-25/h6-7,10,16-19,21,25-28H,2-5,8-9,11-12H2,1H3/t16-,17+,18-,19-/m1/s1
InChIKeyFINJILOMBUPCPN-FCGDIQPGSA-N
XLogP1.67
TPSA144.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-1-[6-[2,4-bis[(dimethylamino)methyl]anilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 162439318
N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide
CID 176786826
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895889
(2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172812731
1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895779
1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895616
(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 176786820
(2R,3R,4R,5S)-1-[6-[5-[(dimethylamino)methyl]-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 121330422
(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172824555
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330397
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330420
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 158042559) is (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is Cc1cc(N=[N+]=[N-])ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is FINJILOMBUPCPN-FCGDIQPGSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-13-10-14(22-23-20)6-7-15(13)21-8-4-2-3-5-9-24-11-17(26)19(28)18(27)16(24)12-25/h6-7,10,16-19,21,25-28H,2-5,8-9,11-12H2,1H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 393.49 g/mol, XLogP of 1.67, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 158042559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).