(1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C18H27N5O3 — CID 137247576

IUPAC(1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCc1nc(C)c(CC(=O)N2C[C@@H]3CC[C@H]2CN(C(=O)N(C)C)C3)c(=O)[nH]1
InChIInChI=1S/C18H27N5O3/c1-11-15(17(25)20-12(2)19-11)7-16(24)23-9-13-5-6-14(23)10-22(8-13)18(26)21(3)4/h13-14H,5-10H2,1-4H3,(H,19,20,25)/t13-,14+/m1/s1
InChIKeyFMMMGJTUYHUPDF-KGLIPLIRSA-N
MW361.45 g/mol
LogP0.53
Rot. Bonds2

About (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 137247576) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID137247576
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name(1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCc1nc(C)c(CC(=O)N2C[C@@H]3CC[C@H]2CN(C(=O)N(C)C)C3)c(=O)[nH]1
InChIInChI=1S/C18H27N5O3/c1-11-15(17(25)20-12(2)19-11)7-16(24)23-9-13-5-6-14(23)10-22(8-13)18(26)21(3)4/h13-14H,5-10H2,1-4H3,(H,19,20,25)/t13-,14+/m1/s1
InChIKeyFMMMGJTUYHUPDF-KGLIPLIRSA-N
XLogP0.53
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide with MolForge

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Related Compounds

(1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72880376
2,4-dimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 135933971
(1R,5S)-6-(cyclobutylmethyl)-3-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 137247626
5-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136911228
2-methyl-5-[2-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 133117869
(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72852612
(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72918973
(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72870268
2,4-dimethyl-5-[2-oxo-2-[(3S)-3-propoxypiperidin-1-yl]ethyl]-1H-pyrimidin-6-one
CID 136670243
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
(1R,5R)-6-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72926342
6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 72878538

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 137247576) is (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is Cc1nc(C)c(CC(=O)N2C[C@@H]3CC[C@H]2CN(C(=O)N(C)C)C3)c(=O)[nH]1.
What is the InChIKey of (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is FMMMGJTUYHUPDF-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-11-15(17(25)20-12(2)19-11)7-16(24)23-9-13-5-6-14(23)10-22(8-13)18(26)21(3)4/h13-14H,5-10H2,1-4H3,(H,19,20,25)/t13-,14+/m1/s1.
What are the key properties of (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 137247576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).