3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C17H16N8O3 — CID 67277168

IUPAC3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESO=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCN(c2ncc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H16N8O3/c26-17-22-13-8-19-15-12(3-4-18-15)14(13)24(17)10-2-1-5-23(9-10)16-20-6-11(7-21-16)25(27)28/h3-4,6-8,10H,1-2,5,9H2,(H,18,19)(H,22,26)/t10-/m1/s1
InChIKeyJOEFFUXDNYRLMQ-SNVBAGLBSA-N
MW380.37 g/mol
LogP1.75
Rot. Bonds3

About 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67277168) has the molecular formula C17H16N8O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67277168
Molecular FormulaC17H16N8O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESO=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCN(c2ncc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H16N8O3/c26-17-22-13-8-19-15-12(3-4-18-15)14(13)24(17)10-2-1-5-23(9-10)16-20-6-11(7-21-16)25(27)28/h3-4,6-8,10H,1-2,5,9H2,(H,18,19)(H,22,26)/t10-/m1/s1
InChIKeyJOEFFUXDNYRLMQ-SNVBAGLBSA-N
XLogP1.75
TPSA138.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67277168) is 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is O=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCN(c2ncc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is JOEFFUXDNYRLMQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16N8O3/c26-17-22-13-8-19-15-12(3-4-18-15)14(13)24(17)10-2-1-5-23(9-10)16-20-6-11(7-21-16)25(27)28/h3-4,6-8,10H,1-2,5,9H2,(H,18,19)(H,22,26)/t10-/m1/s1.
What are the key properties of 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 380.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 67277168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).