1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde

C18H21N5O3 — CID 172630164

IUPAC1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde
SMILESCn1nc(N2CCC(=O)NC2=O)c2cccc(N3CCC(C=O)CC3)c21
InChIInChI=1S/C18H21N5O3/c1-21-16-13(17(20-21)23-10-7-15(25)19-18(23)26)3-2-4-14(16)22-8-5-12(11-24)6-9-22/h2-4,11-12H,5-10H2,1H3,(H,19,25,26)
InChIKeyUSHIENVYTGNAGI-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.43
Rot. Bonds3

About 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde

1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde (PubChem CID 172630164) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde
PubChem CID172630164
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde
SMILESCn1nc(N2CCC(=O)NC2=O)c2cccc(N3CCC(C=O)CC3)c21
InChIInChI=1S/C18H21N5O3/c1-21-16-13(17(20-21)23-10-7-15(25)19-18(23)26)3-2-4-14(16)22-8-5-12(11-24)6-9-22/h2-4,11-12H,5-10H2,1H3,(H,19,25,26)
InChIKeyUSHIENVYTGNAGI-UHFFFAOYSA-N
XLogP1.43
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[7-(4-ethylpiperazin-1-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171821068
1-(7-fluoro-1-methyl-6-piperazin-1-ylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 162725457
1-[1-methyl-7-(piperazin-1-ylmethyl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 176736496
1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde
CID 163203491
1-[1-methyl-7-[4-[4-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-ylamino)phenyl]piperidin-1-yl]piperidin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 177362763
1-[7-[3-[(2R,6S)-2,6-dimethylpiperazin-1-yl]propylamino]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 162529778
1-[7-fluoro-1-methyl-6-(1-piperidin-4-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 177160699
1-(7-fluoro-1-methyl-6-prop-1-en-2-ylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 178164135
1-[7-methyl-1-(oxetan-3-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 170024201
N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 166912146
1-(6-bromo-1-methylpyrazolo[5,4-b]pyridin-3-yl)-1,3-diazinane-2,4-dione
CID 178164160
3-[7-[4-[(2R)-3-cyclohexyl-2-methylpropyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632674

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde (CID 172630164) is 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde is Cn1nc(N2CCC(=O)NC2=O)c2cccc(N3CCC(C=O)CC3)c21.
What is the InChIKey of 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde?
The InChIKey is USHIENVYTGNAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-21-16-13(17(20-21)23-10-7-15(25)19-18(23)26)3-2-4-14(16)22-8-5-12(11-24)6-9-22/h2-4,11-12H,5-10H2,1H3,(H,19,25,26).
What are the key properties of 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde?
1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde has a molecular weight of 355.40 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 172630164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).