17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

C20H18N4O2 — CID 46960603

IUPAC17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESO=C(c1ccncc1)N1C2CCC1Cn1c(nc3ccccc3c1=O)C2
InChIInChI=1S/C20H18N4O2/c25-19(13-7-9-21-10-8-13)24-14-5-6-15(24)12-23-18(11-14)22-17-4-2-1-3-16(17)20(23)26/h1-4,7-10,14-15H,5-6,11-12H2
InChIKeyCRQLQFMOVAJFPC-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.02
Rot. Bonds1

About 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (PubChem CID 46960603) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.

Molecular Properties

Compound Name17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
PubChem CID46960603
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESO=C(c1ccncc1)N1C2CCC1Cn1c(nc3ccccc3c1=O)C2
InChIInChI=1S/C20H18N4O2/c25-19(13-7-9-21-10-8-13)24-14-5-6-15(24)12-23-18(11-14)22-17-4-2-1-3-16(17)20(23)26/h1-4,7-10,14-15H,5-6,11-12H2
InChIKeyCRQLQFMOVAJFPC-UHFFFAOYSA-N
XLogP2.02
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,14S)-17-(cyclopropanecarbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058425
(1S,14S)-17-(furan-2-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058433
(1S,14S)-17-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 124817623
(1R,14R)-17-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058484
(1S,14S)-17-[2-(2-oxopyrrolidin-1-yl)acetyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058488
(1S,14S)-17-(1-methylsulfonylpiperidine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058449
(1S,14S)-17-[3-(5-methylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98136520
(1R,14S)-17-[3-(5-methylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 51587096
17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 110212682
(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336171
(1R,14R)-17-benzyl-7,8-dimethoxy-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
CID 98058415
(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336652

Frequently Asked Questions

What is the IUPAC name of 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The IUPAC name of 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (CID 46960603) is 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.
What is the SMILES notation for 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The canonical SMILES for 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is O=C(c1ccncc1)N1C2CCC1Cn1c(nc3ccccc3c1=O)C2.
What is the InChIKey of 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The InChIKey is CRQLQFMOVAJFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c25-19(13-7-9-21-10-8-13)24-14-5-6-15(24)12-23-18(11-14)22-17-4-2-1-3-16(17)20(23)26/h1-4,7-10,14-15H,5-6,11-12H2.
What are the key properties of 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one has a molecular weight of 346.39 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(pyridine-4-carbonyl)-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is sourced from PubChem (CID 46960603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).