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

C18H17N7O3 — CID 67278696

IUPAC3-[(3R)-1-(3-nitro-2-pyridinyl)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(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H17N7O3/c26-18-22-13-9-21-16-12(5-7-19-16)15(13)24(18)11-3-2-8-23(10-11)17-14(25(27)28)4-1-6-20-17/h1,4-7,9,11H,2-3,8,10H2,(H,19,21)(H,22,26)/t11-/m1/s1
InChIKeyAKJCNZSQEYUURR-LLVKDONJSA-N
MW379.38 g/mol
LogP2.35
Rot. Bonds3

About 3-[(3R)-1-(3-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-[(3R)-1-(3-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 67278696) has the molecular formula C18H17N7O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-[(3R)-1-(3-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-[(3R)-1-(3-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 CID67278696
Molecular FormulaC18H17N7O3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name3-[(3R)-1-(3-nitro-2-pyridinyl)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(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H17N7O3/c26-18-22-13-9-21-16-12(5-7-19-16)15(13)24(18)11-3-2-8-23(10-11)17-14(25(27)28)4-1-6-20-17/h1,4-7,9,11H,2-3,8,10H2,(H,19,21)(H,22,26)/t11-/m1/s1
InChIKeyAKJCNZSQEYUURR-LLVKDONJSA-N
XLogP2.35
TPSA125.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.35
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-[(3R)-1-(3-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-[(3R)-1-(3-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 67278696) is 3-[(3R)-1-(3-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-[(3R)-1-(3-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-[(3R)-1-(3-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 O=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCN(c2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(3R)-1-(3-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 AKJCNZSQEYUURR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N7O3/c26-18-22-13-9-21-16-12(5-7-19-16)15(13)24(18)11-3-2-8-23(10-11)17-14(25(27)28)4-1-6-20-17/h1,4-7,9,11H,2-3,8,10H2,(H,19,21)(H,22,26)/t11-/m1/s1.
What are the key properties of 3-[(3R)-1-(3-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-[(3R)-1-(3-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 379.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(3-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 67278696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).