1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C27H45N5O — CID 155739992

IUPAC1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2c1ncc(C2CCNCC2)cn1.CCC(=O)C1CCCCC1
InChIInChI=1S/C18H29N5.C9H16O/c1-13(2)22-11-16-3-4-17(12-22)23(16)18-20-9-15(10-21-18)14-5-7-19-8-6-14;1-2-9(10)8-6-4-3-5-7-8/h9-10,13-14,16-17,19H,3-8,11-12H2,1-2H3;8H,2-7H2,1H3
InChIKeyQPHRYTHMRMPRHL-UHFFFAOYSA-N
MW455.69 g/mol
LogP4.55
Rot. Bonds5

About 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 155739992) has the molecular formula C27H45N5O and a molecular weight of 455.69 g/mol. Its IUPAC name is 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID155739992
Molecular FormulaC27H45N5O
Molecular Weight455.69 g/mol
Exact Mass455.36
IUPAC Name1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2c1ncc(C2CCNCC2)cn1.CCC(=O)C1CCCCC1
InChIInChI=1S/C18H29N5.C9H16O/c1-13(2)22-11-16-3-4-17(12-22)23(16)18-20-9-15(10-21-18)14-5-7-19-8-6-14;1-2-9(10)8-6-4-3-5-7-8/h9-10,13-14,16-17,19H,3-8,11-12H2,1-2H3;8H,2-7H2,1H3
InChIKeyQPHRYTHMRMPRHL-UHFFFAOYSA-N
XLogP4.55
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 155739992) is 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is CC(C)N1CC2CCC(C1)N2c1ncc(C2CCNCC2)cn1.CCC(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is QPHRYTHMRMPRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5.C9H16O/c1-13(2)22-11-16-3-4-17(12-22)23(16)18-20-9-15(10-21-18)14-5-7-19-8-6-14;1-2-9(10)8-6-4-3-5-7-8/h9-10,13-14,16-17,19H,3-8,11-12H2,1-2H3;8H,2-7H2,1H3.
What are the key properties of 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 455.69 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155739992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).