(2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol

C24H42N4O7 — CID 163945471

IUPAC(2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol
SMILESC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N(C)CCCCCCNc1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H42N4O7/c1-18(30)23(31)24(32)22(17-29)26(2)10-6-4-3-5-9-25-20-8-7-19(15-21(20)28(33)34)16-27-11-13-35-14-12-27/h7-8,15,18,22-25,29-32H,3-6,9-14,16-17H2,1-2H3/t18-,22+,23+,24+/m0/s1
InChIKeyRURZFTGXLDADHP-LWZKNFMGSA-N
MW498.62 g/mol
LogP0.79
Rot. Bonds16

About (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol

(2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol (PubChem CID 163945471) has the molecular formula C24H42N4O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol
PubChem CID163945471
Molecular FormulaC24H42N4O7
Molecular Weight498.62 g/mol
Exact Mass498.31
IUPAC Name(2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol
SMILESC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N(C)CCCCCCNc1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H42N4O7/c1-18(30)23(31)24(32)22(17-29)26(2)10-6-4-3-5-9-25-20-8-7-19(15-21(20)28(33)34)16-27-11-13-35-14-12-27/h7-8,15,18,22-25,29-32H,3-6,9-14,16-17H2,1-2H3/t18-,22+,23+,24+/m0/s1
InChIKeyRURZFTGXLDADHP-LWZKNFMGSA-N
XLogP0.79
TPSA151.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
CID 20616566
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330420
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330425
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
CID 175104763
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
N',N'-diethyl-N-(2-nitrophenyl)pentane-1,5-diamine;N',N'-dimethyl-N-(2-nitrophenyl)hexane-1,6-diamine;2-[2-hydroxyethyl-[5-(2-nitroanilino)pentyl]amino]ethanol;N-(6-morpholin-4-ylhexyl)-2-nitroaniline;2-nitro-N-(5-piperidin-1-ylpentyl)aniline
CID 159542591
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 5021218

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol?
The IUPAC name of (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol (CID 163945471) is (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol is C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N(C)CCCCCCNc1ccc(CN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol?
The InChIKey is RURZFTGXLDADHP-LWZKNFMGSA-N. The full InChI is InChI=1S/C24H42N4O7/c1-18(30)23(31)24(32)22(17-29)26(2)10-6-4-3-5-9-25-20-8-7-19(15-21(20)28(33)34)16-27-11-13-35-14-12-27/h7-8,15,18,22-25,29-32H,3-6,9-14,16-17H2,1-2H3/t18-,22+,23+,24+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol?
(2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol has a molecular weight of 498.62 g/mol, XLogP of 0.79, 16 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-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol is sourced from PubChem (CID 163945471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).