8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal

C23H36N4O — CID 155740614

IUPAC8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal
SMILESCC(C)C=O.CC(C)N1CC2CCC(C1)N2c1ncc(C2=CCCCC2)cn1
InChIInChI=1S/C19H28N4.C4H8O/c1-14(2)22-12-17-8-9-18(13-22)23(17)19-20-10-16(11-21-19)15-6-4-3-5-7-15;1-4(2)3-5/h6,10-11,14,17-18H,3-5,7-9,12-13H2,1-2H3;3-4H,1-2H3
InChIKeyAAXCIHCKDNQGBC-UHFFFAOYSA-N
MW384.57 g/mol
LogP4.34
Rot. Bonds4

About 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal

8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal (PubChem CID 155740614) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal.

Molecular Properties

Compound Name8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal
PubChem CID155740614
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal
SMILESCC(C)C=O.CC(C)N1CC2CCC(C1)N2c1ncc(C2=CCCCC2)cn1
InChIInChI=1S/C19H28N4.C4H8O/c1-14(2)22-12-17-8-9-18(13-22)23(17)19-20-10-16(11-21-19)15-6-4-3-5-7-15;1-4(2)3-5/h6,10-11,14,17-18H,3-5,7-9,12-13H2,1-2H3;3-4H,1-2H3
InChIKeyAAXCIHCKDNQGBC-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yl-8-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 134380019
5-(cyclohexen-1-yl)-2-(1-propan-2-ylazetidin-3-yl)-1,3-thiazole
CID 163729315
1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
CID 167109902
acetaldehyde;N-methyl-N-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-1-spiro[3.3]heptan-2-ylmethanamine
CID 163401569
1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one
CID 155740902
8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 167109879
2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal
CID 155741218
8-(4-methylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 155740008
N-pentyl-2-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]acetamide
CID 163400809
1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 155739992
1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
CID 155741253
4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol
CID 155739825

Frequently Asked Questions

What is the IUPAC name of 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal?
The IUPAC name of 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal (CID 155740614) is 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal.
What is the SMILES notation for 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal?
The canonical SMILES for 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal is CC(C)C=O.CC(C)N1CC2CCC(C1)N2c1ncc(C2=CCCCC2)cn1.
What is the InChIKey of 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal?
The InChIKey is AAXCIHCKDNQGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4.C4H8O/c1-14(2)22-12-17-8-9-18(13-22)23(17)19-20-10-16(11-21-19)15-6-4-3-5-7-15;1-4(2)3-5/h6,10-11,14,17-18H,3-5,7-9,12-13H2,1-2H3;3-4H,1-2H3.
What are the key properties of 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal?
8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal has a molecular weight of 384.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(cyclohexen-1-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methylpropanal is sourced from PubChem (CID 155740614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).