3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde

C33H34N6O3 — CID 91471299

IUPAC3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde
SMILESCc1nccc(N2C(=O)N(C3=CCC(c4ccc(C=O)cc4C)C=C3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1
InChIInChI=1S/C33H34N6O3/c1-22-5-4-15-35-29(22)20-37-17-13-33(14-18-37)31(41)38(32(42)39(33)30-12-16-34-24(3)36-30)27-9-7-26(8-10-27)28-11-6-25(21-40)19-23(28)2/h4-7,9-12,15-16,19,21,26H,8,13-14,17-18,20H2,1-3H3
InChIKeyFGFGHTITBNUIMN-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.04
Rot. Bonds6

About 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde

3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde (PubChem CID 91471299) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde
PubChem CID91471299
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC Name3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde
SMILESCc1nccc(N2C(=O)N(C3=CCC(c4ccc(C=O)cc4C)C=C3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1
InChIInChI=1S/C33H34N6O3/c1-22-5-4-15-35-29(22)20-37-17-13-33(14-18-37)31(41)38(32(42)39(33)30-12-16-34-24(3)36-30)27-9-7-26(8-10-27)28-11-6-25(21-40)19-23(28)2/h4-7,9-12,15-16,19,21,26H,8,13-14,17-18,20H2,1-3H3
InChIKeyFGFGHTITBNUIMN-UHFFFAOYSA-N
XLogP5.04
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde?
The IUPAC name of 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde (CID 91471299) is 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde.
What is the SMILES notation for 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde?
The canonical SMILES for 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde is Cc1nccc(N2C(=O)N(C3=CCC(c4ccc(C=O)cc4C)C=C3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1.
What is the InChIKey of 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde?
The InChIKey is FGFGHTITBNUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-22-5-4-15-35-29(22)20-37-17-13-33(14-18-37)31(41)38(32(42)39(33)30-12-16-34-24(3)36-30)27-9-7-26(8-10-27)28-11-6-25(21-40)19-23(28)2/h4-7,9-12,15-16,19,21,26H,8,13-14,17-18,20H2,1-3H3.
What are the key properties of 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde?
3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde has a molecular weight of 562.67 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]cyclohexa-2,4-dien-1-yl]benzaldehyde is sourced from PubChem (CID 91471299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).