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

C19H19N7O3 — CID 67278410

IUPAC3-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC1CCN(c2ccc([N+](=O)[O-])cn2)CC1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C19H19N7O3/c1-11-5-7-24(16-3-2-12(8-21-16)26(28)29)10-15(11)25-17-13-4-6-20-18(13)22-9-14(17)23-19(25)27/h2-4,6,8-9,11,15H,5,7,10H2,1H3,(H,20,22)(H,23,27)
InChIKeyDNEGLOAFRXKYSC-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.60
Rot. Bonds3

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

3-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67278410) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-[4-methyl-1-(5-nitro-2-pyridinyl)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-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67278410
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name3-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC1CCN(c2ccc([N+](=O)[O-])cn2)CC1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C19H19N7O3/c1-11-5-7-24(16-3-2-12(8-21-16)26(28)29)10-15(11)25-17-13-4-6-20-18(13)22-9-14(17)23-19(25)27/h2-4,6,8-9,11,15H,5,7,10H2,1H3,(H,20,22)(H,23,27)
InChIKeyDNEGLOAFRXKYSC-UHFFFAOYSA-N
XLogP2.60
TPSA125.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-methyl-1-(5-nitro-2-pyridinyl)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-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67278410) is 3-[4-methyl-1-(5-nitro-2-pyridinyl)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-[4-methyl-1-(5-nitro-2-pyridinyl)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-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CC1CCN(c2ccc([N+](=O)[O-])cn2)CC1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of 3-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is DNEGLOAFRXKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-11-5-7-24(16-3-2-12(8-21-16)26(28)29)10-15(11)25-17-13-4-6-20-18(13)22-9-14(17)23-19(25)27/h2-4,6,8-9,11,15H,5,7,10H2,1H3,(H,20,22)(H,23,27).
What are the key properties of 3-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-[4-methyl-1-(5-nitro-2-pyridinyl)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 393.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-(5-nitro-2-pyridinyl)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 67278410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).