ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal

C22H37N3O — CID 170613616

IUPACethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal
SMILESCC.CCC=O.Cc1ncc(C2CCN(C3CC4(CCC4)C3)CC2)cn1
InChIInChI=1S/C17H25N3.C3H6O.C2H6/c1-13-18-11-15(12-19-13)14-3-7-20(8-4-14)16-9-17(10-16)5-2-6-17;1-2-3-4;1-2/h11-12,14,16H,2-10H2,1H3;3H,2H2,1H3;1-2H3
InChIKeyZBNMKNXPTCNZSZ-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.92
Rot. Bonds3

About ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal

ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal (PubChem CID 170613616) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal.

Molecular Properties

Compound Nameethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal
PubChem CID170613616
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Nameethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal
SMILESCC.CCC=O.Cc1ncc(C2CCN(C3CC4(CCC4)C3)CC2)cn1
InChIInChI=1S/C17H25N3.C3H6O.C2H6/c1-13-18-11-15(12-19-13)14-3-7-20(8-4-14)16-9-17(10-16)5-2-6-17;1-2-3-4;1-2/h11-12,14,16H,2-10H2,1H3;3H,2H2,1H3;1-2H3
InChIKeyZBNMKNXPTCNZSZ-UHFFFAOYSA-N
XLogP4.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal 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

2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
CID 166458947
phosphanylformaldehyde;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
CID 170613481
ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine
CID 166458569
1-[2-[4-(2-propan-2-ylpyrimidin-5-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 166458532
1-[7-[4-(2-propan-2-ylpyrimidin-5-yl)piperidin-1-yl]spiro[3.5]nonan-2-yl]ethanone
CID 166458469
8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one
CID 155740257
ethyl 2-[4-(1,5-dimethylimidazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295196
ethane;5-[1-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-propan-2-yl-1,3-thiazole
CID 170613816
ethyl 6-(2-methylpyrimidin-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177160618
ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295215
ethyl 2-[4-(3-hydroxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118294937
2-[(3S)-4-[5-[1-(2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]pyrimidin-2-yl]-3-ethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 168785812

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal?
The IUPAC name of ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal (CID 170613616) is ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal.
What is the SMILES notation for ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal?
The canonical SMILES for ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal is CC.CCC=O.Cc1ncc(C2CCN(C3CC4(CCC4)C3)CC2)cn1.
What is the InChIKey of ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal?
The InChIKey is ZBNMKNXPTCNZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.C3H6O.C2H6/c1-13-18-11-15(12-19-13)14-3-7-20(8-4-14)16-9-17(10-16)5-2-6-17;1-2-3-4;1-2/h11-12,14,16H,2-10H2,1H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal?
ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal has a molecular weight of 359.56 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine;propanal is sourced from PubChem (CID 170613616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).