5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C28H26N10O2 — CID 157447229

IUPAC5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESO=C1CCNc2c1c(C1CC3CCC(C1)N3C(=O)c1ncn[nH]1)nc1c(-c3ccc(C4=NCC=C4)nc3)cnn21
InChIInChI=1S/C28H26N10O2/c39-22-7-9-30-27-23(22)24(16-10-17-4-5-18(11-16)37(17)28(40)25-32-14-33-36-25)35-26-19(13-34-38(26)27)15-3-6-21(31-12-15)20-2-1-8-29-20/h1-3,6,12-14,16-18,30H,4-5,7-11H2,(H,32,33,36)
InChIKeyGVCBQOLVUPLGJD-UHFFFAOYSA-N
MW534.58 g/mol
LogP2.82
Rot. Bonds4

About 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 157447229) has the molecular formula C28H26N10O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

Compound Name5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
PubChem CID157447229
Molecular FormulaC28H26N10O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESO=C1CCNc2c1c(C1CC3CCC(C1)N3C(=O)c1ncn[nH]1)nc1c(-c3ccc(C4=NCC=C4)nc3)cnn21
InChIInChI=1S/C28H26N10O2/c39-22-7-9-30-27-23(22)24(16-10-17-4-5-18(11-16)37(17)28(40)25-32-14-33-36-25)35-26-19(13-34-38(26)27)15-3-6-21(31-12-15)20-2-1-8-29-20/h1-3,6,12-14,16-18,30H,4-5,7-11H2,(H,32,33,36)
InChIKeyGVCBQOLVUPLGJD-UHFFFAOYSA-N
XLogP2.82
TPSA146.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one with MolForge

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Related Compounds

[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67294929
5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-8-[5-(1H-1,2,4-triazole-5-carbonyl)-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
CID 154473489
7-amino-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 67294968
[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67294979
1-[7-amino-3-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 123500363
1-[7-amino-3-(6-pyridin-4-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67295133
bis([(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone);hydrochloride
CID 160891674
7-amino-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 67294779
[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77261335
[3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 71115750
[(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67295288
1-[7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294615

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The IUPAC name of 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 157447229) is 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.
What is the SMILES notation for 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The canonical SMILES for 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is O=C1CCNc2c1c(C1CC3CCC(C1)N3C(=O)c1ncn[nH]1)nc1c(-c3ccc(C4=NCC=C4)nc3)cnn21.
What is the InChIKey of 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The InChIKey is GVCBQOLVUPLGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N10O2/c39-22-7-9-30-27-23(22)24(16-10-17-4-5-18(11-16)37(17)28(40)25-32-14-33-36-25)35-26-19(13-34-38(26)27)15-3-6-21(31-12-15)20-2-1-8-29-20/h1-3,6,12-14,16-18,30H,4-5,7-11H2,(H,32,33,36).
What are the key properties of 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 534.58 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 157447229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).