N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide

C21H28N4O5 — CID 58016155

IUPACN-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2c3c(ccc2[nH]1)OCCO3
InChIInChI=1S/C21H28N4O5/c1-2-3-5-14(12-24(28)13-26)21(27)25-9-4-6-16(25)20-22-15-7-8-17-19(18(15)23-20)30-11-10-29-17/h7-8,13-14,16,28H,2-6,9-12H2,1H3,(H,22,23)/t14-,16+/m1/s1
InChIKeyGHZTZVPLZZPDPQ-ZBFHGGJFSA-N
MW416.48 g/mol
LogP2.65
Rot. Bonds8

About N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide

N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide (PubChem CID 58016155) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
PubChem CID58016155
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2c3c(ccc2[nH]1)OCCO3
InChIInChI=1S/C21H28N4O5/c1-2-3-5-14(12-24(28)13-26)21(27)25-9-4-6-16(25)20-22-15-7-8-17-19(18(15)23-20)30-11-10-29-17/h7-8,13-14,16,28H,2-6,9-12H2,1H3,(H,22,23)/t14-,16+/m1/s1
InChIKeyGHZTZVPLZZPDPQ-ZBFHGGJFSA-N
XLogP2.65
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016156
N-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87681024
N-[(2S)-2-[(2S)-2-(6-amino-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87682944
N-hydroxy-N-[2-[(2S)-2-(6-nitro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 143500352
N-[(2R)-2-[(2S)-2-[6-(benzenesulfonamido)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016089
N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87680112
N-hydroxy-N-[(2S)-2-[2-(1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 87636537
N-[2-[2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
CID 75073607
N-[(2R)-2-[(2S)-2-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016170
N-[2-[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87682953
N-[(2S)-3-[(2S)-2-(1H-benzo[f]benzimidazol-2-yl)pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87681314
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(6-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide
CID 58763262

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide (CID 58016155) is N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide is CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2c3c(ccc2[nH]1)OCCO3.
What is the InChIKey of N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide?
The InChIKey is GHZTZVPLZZPDPQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-2-3-5-14(12-24(28)13-26)21(27)25-9-4-6-16(25)20-22-15-7-8-17-19(18(15)23-20)30-11-10-29-17/h7-8,13-14,16,28H,2-6,9-12H2,1H3,(H,22,23)/t14-,16+/m1/s1.
What are the key properties of N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide?
N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide has a molecular weight of 416.48 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide is sourced from PubChem (CID 58016155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).