N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide

C18H17N3O3 — CID 91252292

IUPACN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)Nn1c(O)c2c(c1O)C1C=CC2C2CC12
InChIInChI=1S/C18H17N3O3/c22-14(7-9-3-5-19-6-4-9)20-21-17(23)15-10-1-2-11(13-8-12(10)13)16(15)18(21)24/h1-6,10-13,23-24H,7-8H2,(H,20,22)
InChIKeyPXSYVTWSKYYQOS-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.99
Rot. Bonds3

About N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide

N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide (PubChem CID 91252292) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide
PubChem CID91252292
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)Nn1c(O)c2c(c1O)C1C=CC2C2CC12
InChIInChI=1S/C18H17N3O3/c22-14(7-9-3-5-19-6-4-9)20-21-17(23)15-10-1-2-11(13-8-12(10)13)16(15)18(21)24/h1-6,10-13,23-24H,7-8H2,(H,20,22)
InChIKeyPXSYVTWSKYYQOS-UHFFFAOYSA-N
XLogP1.99
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide?
The IUPAC name of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide (CID 91252292) is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide?
The canonical SMILES for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide is O=C(Cc1ccncc1)Nn1c(O)c2c(c1O)C1C=CC2C2CC12.
What is the InChIKey of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide?
The InChIKey is PXSYVTWSKYYQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-14(7-9-3-5-19-6-4-9)20-21-17(23)15-10-1-2-11(13-8-12(10)13)16(15)18(21)24/h1-6,10-13,23-24H,7-8H2,(H,20,22).
What are the key properties of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide?
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide has a molecular weight of 323.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 91252292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).