5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C19H26N4O4 — CID 72902543

IUPAC5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c1=O
InChIInChI=1S/C19H26N4O4/c1-21-17(25)14(8-20-19(21)27)7-16(24)22-10-13-5-6-15(11-22)23(18(13)26)9-12-3-2-4-12/h8,12-13,15H,2-7,9-11H2,1H3,(H,20,27)/t13-,15+/m0/s1
InChIKeyUGRFZLXZHJHLRQ-DZGCQCFKSA-N
MW374.44 g/mol
LogP-0.13
Rot. Bonds4

About 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 72902543) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID72902543
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c1=O
InChIInChI=1S/C19H26N4O4/c1-21-17(25)14(8-20-19(21)27)7-16(24)22-10-13-5-6-15(11-22)23(18(13)26)9-12-3-2-4-12/h8,12-13,15H,2-7,9-11H2,1H3,(H,20,27)/t13-,15+/m0/s1
InChIKeyUGRFZLXZHJHLRQ-DZGCQCFKSA-N
XLogP-0.13
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 139474208
1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 139474584
methane;1-[3-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 158934396
methane;1-[2-[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 160205405
1-methyl-5-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione
CID 70725866
1-{2-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione
CID 70745133
1-{2-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione
CID 70766747
1-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione
CID 72870719
5-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione
CID 72876229
1-{3-[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione
CID 72878444
(1R*,5R*)-N,N-dimethyl-6-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72896948
5-methyl-1-{2-oxo-2-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}pyrimidine-2,4(1H,3H)-dione
CID 72898421

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 72902543) is 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c1=O.
What is the InChIKey of 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is UGRFZLXZHJHLRQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-21-17(25)14(8-20-19(21)27)7-16(24)22-10-13-5-6-15(11-22)23(18(13)26)9-12-3-2-4-12/h8,12-13,15H,2-7,9-11H2,1H3,(H,20,27)/t13-,15+/m0/s1.
What are the key properties of 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 374.44 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72902543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).