1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

C18H24N4O4 — CID 70745133

IUPAC1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c(=O)[nH]c1=O
InChIInChI=1S/C18H24N4O4/c1-11-6-21(18(26)19-16(11)24)10-15(23)20-8-13-4-5-14(9-20)22(17(13)25)7-12-2-3-12/h6,12-14H,2-5,7-10H2,1H3,(H,19,24,26)/t13-,14+/m0/s1
InChIKeyQBACAOSQHQWZAJ-UONOGXRCSA-N
MW360.41 g/mol
LogP-0.30
Rot. Bonds4

About 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 70745133) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
PubChem CID70745133
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c(=O)[nH]c1=O
InChIInChI=1S/C18H24N4O4/c1-11-6-21(18(26)19-16(11)24)10-15(23)20-8-13-4-5-14(9-20)22(17(13)25)7-12-2-3-12/h6,12-14H,2-5,7-10H2,1H3,(H,19,24,26)/t13-,14+/m0/s1
InChIKeyQBACAOSQHQWZAJ-UONOGXRCSA-N
XLogP-0.30
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (CID 70745133) is 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QBACAOSQHQWZAJ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11-6-21(18(26)19-16(11)24)10-15(23)20-8-13-4-5-14(9-20)22(17(13)25)7-12-2-3-12/h6,12-14H,2-5,7-10H2,1H3,(H,19,24,26)/t13-,14+/m0/s1.
What are the key properties of 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 360.41 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70745133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).