4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal

C25H34N4O5 — CID 162721674

IUPAC4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal
SMILESCOc1ccc(C(=O)N2CCC3(CCN(CCCC=O)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C25H34N4O5/c1-34-21-5-4-19(18-20(21)29-12-6-22(31)26-24(29)33)23(32)28-15-9-25(10-16-28)7-13-27(14-8-25)11-2-3-17-30/h4-5,17-18H,2-3,6-16H2,1H3,(H,26,31,33)
InChIKeyKWPCUDDABRTTJQ-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.44
Rot. Bonds7

About 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal

4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal (PubChem CID 162721674) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal.

Molecular Properties

Compound Name4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal
PubChem CID162721674
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal
SMILESCOc1ccc(C(=O)N2CCC3(CCN(CCCC=O)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C25H34N4O5/c1-34-21-5-4-19(18-20(21)29-12-6-22(31)26-24(29)33)23(32)28-15-9-25(10-16-28)7-13-27(14-8-25)11-2-3-17-30/h4-5,17-18H,2-3,6-16H2,1H3,(H,26,31,33)
InChIKeyKWPCUDDABRTTJQ-UHFFFAOYSA-N
XLogP2.44
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 171484980
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
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
4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
CID 139534480
1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
CID 171521582
3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 176911965
N-[2-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162721661
phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate
CID 175264333
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
CID 171800397

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal?
The IUPAC name of 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal (CID 162721674) is 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal.
What is the SMILES notation for 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal?
The canonical SMILES for 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal is COc1ccc(C(=O)N2CCC3(CCN(CCCC=O)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal?
The InChIKey is KWPCUDDABRTTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-34-21-5-4-19(18-20(21)29-12-6-22(31)26-24(29)33)23(32)28-15-9-25(10-16-28)7-13-27(14-8-25)11-2-3-17-30/h4-5,17-18H,2-3,6-16H2,1H3,(H,26,31,33).
What are the key properties of 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal?
4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal has a molecular weight of 470.57 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanal is sourced from PubChem (CID 162721674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).