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

C18H24N4O4 — CID 70769112

IUPAC1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C18H24N4O4/c23-15-5-7-20(18(26)19-15)8-6-16(24)21-10-13-3-4-14(11-21)22(17(13)25)9-12-1-2-12/h5,7,12-14H,1-4,6,8-11H2,(H,19,23,26)/t13-,14+/m0/s1
InChIKeyXBZCDZVFMXUWCB-UONOGXRCSA-N
MW360.41 g/mol
LogP-0.21
Rot. Bonds5

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

1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 70769112) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID70769112
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C18H24N4O4/c23-15-5-7-20(18(26)19-15)8-6-16(24)21-10-13-3-4-14(11-21)22(17(13)25)9-12-1-2-12/h5,7,12-14H,1-4,6,8-11H2,(H,19,23,26)/t13-,14+/m0/s1
InChIKeyXBZCDZVFMXUWCB-UONOGXRCSA-N
XLogP-0.21
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 70769112) is 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O.
What is the InChIKey of 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is XBZCDZVFMXUWCB-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N4O4/c23-15-5-7-20(18(26)19-15)8-6-16(24)21-10-13-3-4-14(11-21)22(17(13)25)9-12-1-2-12/h5,7,12-14H,1-4,6,8-11H2,(H,19,23,26)/t13-,14+/m0/s1.
What are the key properties of 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 360.41 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70769112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).