(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H27N5O — CID 70779795

IUPAC(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCc1cnc(C)nc1N1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2=O
InChIInChI=1S/C21H27N5O/c1-3-6-16-11-23-15(2)24-20(16)25-12-17-8-9-19(14-25)26(21(17)27)13-18-7-4-5-10-22-18/h4-5,7,10-11,17,19H,3,6,8-9,12-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyMYFOHYRLJGVFAO-PKOBYXMFSA-N
MW365.48 g/mol
LogP2.76
Rot. Bonds5

About (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70779795) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70779795
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCc1cnc(C)nc1N1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2=O
InChIInChI=1S/C21H27N5O/c1-3-6-16-11-23-15(2)24-20(16)25-12-17-8-9-19(14-25)26(21(17)27)13-18-7-4-5-10-22-18/h4-5,7,10-11,17,19H,3,6,8-9,12-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyMYFOHYRLJGVFAO-PKOBYXMFSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one 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

(1S,5R)-6-(pyridin-2-ylmethyl)-3-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775009
(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72916913
(1R,5S)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133119338
(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748076
(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127552
(1R,5S)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129538
(1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70704265
5-ethyl-2-methyl-4-[(3S)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidine
CID 97141189
(1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72857047
(1R,5S)-6-benzyl-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134401
(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858115
9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70762499

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70779795) is (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCc1cnc(C)nc1N1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2=O.
What is the InChIKey of (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is MYFOHYRLJGVFAO-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H27N5O/c1-3-6-16-11-23-15(2)24-20(16)25-12-17-8-9-19(14-25)26(21(17)27)13-18-7-4-5-10-22-18/h4-5,7,10-11,17,19H,3,6,8-9,12-14H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 365.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70779795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).