N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide

C20H21N3O3 — CID 90741575

IUPACN-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide
SMILESCC(=O)N(c1ccncc1)n1c(O)c2c(c1O)C1C(C)=C(C)C2C2CC12
InChIInChI=1S/C20H21N3O3/c1-9-10(2)16-14-8-13(14)15(9)17-18(16)20(26)23(19(17)25)22(11(3)24)12-4-6-21-7-5-12/h4-7,13-16,25-26H,8H2,1-3H3
InChIKeyAQSAWCYDMRQKAV-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.28
Rot. Bonds2

About N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide

N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide (PubChem CID 90741575) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide
PubChem CID90741575
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide
SMILESCC(=O)N(c1ccncc1)n1c(O)c2c(c1O)C1C(C)=C(C)C2C2CC12
InChIInChI=1S/C20H21N3O3/c1-9-10(2)16-14-8-13(14)15(9)17-18(16)20(26)23(19(17)25)22(11(3)24)12-4-6-21-7-5-12/h4-7,13-16,25-26H,8H2,1-3H3
InChIKeyAQSAWCYDMRQKAV-UHFFFAOYSA-N
XLogP3.28
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide with MolForge

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Related Compounds

N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 91008696
4-(4-Pyridin-4-ylbutyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53768742
4-(2-Pyridin-2-ylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53908577
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)pyridine-3-carboxamide
CID 91103910
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
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)pyridine-4-carboxamide
CID 136655664
4,7-Diphenyl-2-(4-pyridyl)-3a,4,7,7a-tetrahydroisoindole-1,3-quinone
CID 91897617

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide?
The IUPAC name of N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide (CID 90741575) is N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide.
What is the SMILES notation for N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide?
The canonical SMILES for N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide is CC(=O)N(c1ccncc1)n1c(O)c2c(c1O)C1C(C)=C(C)C2C2CC12.
What is the InChIKey of N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide?
The InChIKey is AQSAWCYDMRQKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-9-10(2)16-14-8-13(14)15(9)17-18(16)20(26)23(19(17)25)22(11(3)24)12-4-6-21-7-5-12/h4-7,13-16,25-26H,8H2,1-3H3.
What are the key properties of N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide?
N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide has a molecular weight of 351.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-pyridin-4-ylacetamide is sourced from PubChem (CID 90741575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).