3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde

C23H29N3O5 — CID 171484980

IUPAC3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
SMILESCOc1ccc(C(=O)N2CCC3(CCC(C=O)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C23H29N3O5/c1-31-19-3-2-17(14-18(19)26-11-6-20(28)24-22(26)30)21(29)25-12-9-23(10-13-25)7-4-16(15-27)5-8-23/h2-3,14-16H,4-13H2,1H3,(H,24,28,30)
InChIKeyVYSXVTNQOQQRDA-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.75
Rot. Bonds4

About 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde

3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde (PubChem CID 171484980) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde.

Molecular Properties

Compound Name3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
PubChem CID171484980
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
SMILESCOc1ccc(C(=O)N2CCC3(CCC(C=O)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C23H29N3O5/c1-31-19-3-2-17(14-18(19)26-11-6-20(28)24-22(26)30)21(29)25-12-9-23(10-13-25)7-4-16(15-27)5-8-23/h2-3,14-16H,4-13H2,1H3,(H,24,28,30)
InChIKeyVYSXVTNQOQQRDA-UHFFFAOYSA-N
XLogP2.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 176911965
4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal
CID 162721674
4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
CID 139534480
1-[5-[4-[4-(aminomethyl)benzoyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
CID 172604784
3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid
CID 171800036
1-[2-methoxy-5-[4-[1-(3-methylbutyl)piperidin-4-yl]oxypiperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 156707443
N-[[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]cyclohexanecarboxamide
CID 172605009
1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
CID 171521582
1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484884
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxy-N-piperidin-4-ylbenzamide
CID 172604568
tert-butyl 5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]pentanoate
CID 164851300
tert-butyl 6-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]hexanoate
CID 164851150

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?
The IUPAC name of 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde (CID 171484980) is 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde.
What is the SMILES notation for 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?
The canonical SMILES for 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde is COc1ccc(C(=O)N2CCC3(CCC(C=O)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?
The InChIKey is VYSXVTNQOQQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-31-19-3-2-17(14-18(19)26-11-6-20(28)24-22(26)30)21(29)25-12-9-23(10-13-25)7-4-16(15-27)5-8-23/h2-3,14-16H,4-13H2,1H3,(H,24,28,30).
What are the key properties of 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde has a molecular weight of 427.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde is sourced from PubChem (CID 171484980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).