3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one

C18H20N4O3 — CID 124839095

IUPAC3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)nc2ccccn12
InChIInChI=1S/C18H20N4O3/c23-18-16(22(24)25)17(20-15-6-1-2-7-21(15)18)19-14-9-10-8-13(14)12-5-3-4-11(10)12/h1-2,6-7,10-14,19H,3-5,8-9H2/t10-,11-,12-,13+,14-/m1/s1
InChIKeyZCBJXWWIUXMSLT-XGFWRYKXSA-N
MW340.38 g/mol
LogP2.84
Rot. Bonds3

About 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 124839095) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID124839095
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)nc2ccccn12
InChIInChI=1S/C18H20N4O3/c23-18-16(22(24)25)17(20-15-6-1-2-7-21(15)18)19-14-9-10-8-13(14)12-5-3-4-11(10)12/h1-2,6-7,10-14,19H,3-5,8-9H2/t10-,11-,12-,13+,14-/m1/s1
InChIKeyZCBJXWWIUXMSLT-XGFWRYKXSA-N
XLogP2.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one (CID 124839095) is 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZCBJXWWIUXMSLT-XGFWRYKXSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18-16(22(24)25)17(20-15-6-1-2-7-21(15)18)19-14-9-10-8-13(14)12-5-3-4-11(10)12/h1-2,6-7,10-14,19H,3-5,8-9H2/t10-,11-,12-,13+,14-/m1/s1.
What are the key properties of 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 340.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 124839095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).