8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C28H31Cl2N5O — CID 22725085

IUPAC8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2nccc(N3CCNCC3)n2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H31Cl2N5O/c29-23-7-3-1-5-21(23)26(22-6-2-4-8-24(22)30)35-19-9-10-20(35)18-28(36,17-19)27-32-12-11-25(33-27)34-15-13-31-14-16-34/h1-8,11-12,19-20,26,31,36H,9-10,13-18H2
InChIKeyGOAQTELTMPCRLD-UHFFFAOYSA-N
MW524.50 g/mol
LogP4.80
Rot. Bonds5

About 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 22725085) has the molecular formula C28H31Cl2N5O and a molecular weight of 524.50 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID22725085
Molecular FormulaC28H31Cl2N5O
Molecular Weight524.50 g/mol
Exact Mass523.19
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2nccc(N3CCNCC3)n2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H31Cl2N5O/c29-23-7-3-1-5-21(23)26(22-6-2-4-8-24(22)30)35-19-9-10-20(35)18-28(36,17-19)27-32-12-11-25(33-27)34-15-13-31-14-16-34/h1-8,11-12,19-20,26,31,36H,9-10,13-18H2
InChIKeyGOAQTELTMPCRLD-UHFFFAOYSA-N
XLogP4.80
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 22725100
7-[bis(2-chlorophenyl)methyl]-2-pyrimidin-4-yl-7-azabicyclo[2.2.1]heptan-2-ol
CID 142241678
7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol
CID 163751964
8-[bis(2-chlorophenyl)methyl]-3-(fluoromethyl)-3-phenyl-8-azabicyclo[3.2.1]octane
CID 44574706
2-[(2,6-dichlorophenyl)methoxy]-4-piperazin-1-ylpyrimidine
CID 141073554
2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
CID 44562654
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
7-[bis(2-chlorophenyl)methyl]-2-(4-methyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 143452892
8-[bis(2-chlorophenyl)methyl]-3-(6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 56660325
ethane;2-methyl-4-piperazin-1-ylpyrimidine
CID 144746590
[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 118718267

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 22725085) is 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2nccc(N3CCNCC3)n2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is GOAQTELTMPCRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O/c29-23-7-3-1-5-21(23)26(22-6-2-4-8-24(22)30)35-19-9-10-20(35)18-28(36,17-19)27-32-12-11-25(33-27)34-15-13-31-14-16-34/h1-8,11-12,19-20,26,31,36H,9-10,13-18H2.
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 524.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 22725085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).