5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid

C23H34N4O3 — CID 74734400

IUPAC5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
SMILESCc1nc(C2CCCC2)cc(C2CN3CCC2CC3CNC(=O)CCCC(=O)O)n1
InChIInChI=1S/C23H34N4O3/c1-15-25-20(16-5-2-3-6-16)12-21(26-15)19-14-27-10-9-17(19)11-18(27)13-24-22(28)7-4-8-23(29)30/h12,16-19H,2-11,13-14H2,1H3,(H,24,28)(H,29,30)
InChIKeyNPGGQKMLWQHAPN-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.99
Rot. Bonds8

About 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid

5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid (PubChem CID 74734400) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
PubChem CID74734400
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
SMILESCc1nc(C2CCCC2)cc(C2CN3CCC2CC3CNC(=O)CCCC(=O)O)n1
InChIInChI=1S/C23H34N4O3/c1-15-25-20(16-5-2-3-6-16)12-21(26-15)19-14-27-10-9-17(19)11-18(27)13-24-22(28)7-4-8-23(29)30/h12,16-19H,2-11,13-14H2,1H3,(H,24,28)(H,29,30)
InChIKeyNPGGQKMLWQHAPN-UHFFFAOYSA-N
XLogP2.99
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 40777025
5-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 162808614
N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 163070168
4-[[5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 74734312
4-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 40777143
[5-[[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]furan-2-yl]methanol
CID 163169666
3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 26742376
N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 40777105
N-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 162842978
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 74734458
2-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 26742370

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid (CID 74734400) is 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid is Cc1nc(C2CCCC2)cc(C2CN3CCC2CC3CNC(=O)CCCC(=O)O)n1.
What is the InChIKey of 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The InChIKey is NPGGQKMLWQHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-15-25-20(16-5-2-3-6-16)12-21(26-15)19-14-27-10-9-17(19)11-18(27)13-24-22(28)7-4-8-23(29)30/h12,16-19H,2-11,13-14H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 414.55 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 74734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).