(2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde

C21H26N6O4 — CID 154995070

IUPAC(2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde
SMILESCN/N=c1/cc(N2CCOc3cc(C(=O)N4CCCC5(CCO5)C4)[nH]c32)ccn1C=O
InChIInChI=1S/C21H26N6O4/c1-22-24-18-11-15(3-7-26(18)14-28)27-8-10-30-17-12-16(23-19(17)27)20(29)25-6-2-4-21(13-25)5-9-31-21/h3,7,11-12,14,22-23H,2,4-6,8-10,13H2,1H3/b24-18-
InChIKeyWDVPVNBWQJAMHI-MOHJPFBDSA-N
MW426.48 g/mol
LogP0.82
Rot. Bonds4

About (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde

(2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde (PubChem CID 154995070) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name(2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde
PubChem CID154995070
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name(2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde
SMILESCN/N=c1/cc(N2CCOc3cc(C(=O)N4CCCC5(CCO5)C4)[nH]c32)ccn1C=O
InChIInChI=1S/C21H26N6O4/c1-22-24-18-11-15(3-7-26(18)14-28)27-8-10-30-17-12-16(23-19(17)27)20(29)25-6-2-4-21(13-25)5-9-31-21/h3,7,11-12,14,22-23H,2,4-6,8-10,13H2,1H3/b24-18-
InChIKeyWDVPVNBWQJAMHI-MOHJPFBDSA-N
XLogP0.82
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde?
The IUPAC name of (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde (CID 154995070) is (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde.
What is the SMILES notation for (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde?
The canonical SMILES for (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde is CN/N=c1/cc(N2CCOc3cc(C(=O)N4CCCC5(CCO5)C4)[nH]c32)ccn1C=O.
What is the InChIKey of (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde?
The InChIKey is WDVPVNBWQJAMHI-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-22-24-18-11-15(3-7-26(18)14-28)27-8-10-30-17-12-16(23-19(17)27)20(29)25-6-2-4-21(13-25)5-9-31-21/h3,7,11-12,14,22-23H,2,4-6,8-10,13H2,1H3/b24-18-.
What are the key properties of (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde?
(2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde has a molecular weight of 426.48 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde is sourced from PubChem (CID 154995070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).