(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H26N4O3 — CID 70724817

IUPAC(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ncc(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1
InChIInChI=1S/C19H26N4O3/c1-12-20-8-15(18(25)21-12)7-17(24)22-10-14-5-6-16(11-22)23(19(14)26)9-13-3-2-4-13/h8,13-14,16H,2-7,9-11H2,1H3,(H,20,21,25)/t14-,16+/m0/s1
InChIKeyMRVDKVOFOGTBPS-GOEBONIOSA-N
MW358.44 g/mol
LogP0.87
Rot. Bonds4

About (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70724817) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70724817
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ncc(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1
InChIInChI=1S/C19H26N4O3/c1-12-20-8-15(18(25)21-12)7-17(24)22-10-14-5-6-16(11-22)23(19(14)26)9-13-3-2-4-13/h8,13-14,16H,2-7,9-11H2,1H3,(H,20,21,25)/t14-,16+/m0/s1
InChIKeyMRVDKVOFOGTBPS-GOEBONIOSA-N
XLogP0.87
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

5-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 133138353
5-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one
CID 137255489
2,6-dimethyl-5-{2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-4(3H)-pyrimidinone
CID 137256744
5-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 70721718
2-methyl-5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4(3H)-pyrimidinone
CID 133135321
5-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136216863
2,4-dimethyl-5-[2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136227366
2-methyl-5-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrimidin-6-one
CID 70719911
(1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70736358
5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72875592
1-Methyl-4-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72880943
(6S)-1-methyl-4-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97128514

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70724817) is (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1ncc(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c(=O)[nH]1.
What is the InChIKey of (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is MRVDKVOFOGTBPS-GOEBONIOSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12-20-8-15(18(25)21-12)7-17(24)22-10-14-5-6-16(11-22)23(19(14)26)9-13-3-2-4-13/h8,13-14,16H,2-7,9-11H2,1H3,(H,20,21,25)/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.44 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70724817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).