1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C29H36FN7O4 — CID 67963457

IUPAC1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC[C@@]12CC(C)C[C@@](C(=O)N3CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)(C[C@](C)(O)C1)C2
InChIInChI=1S/C29H36FN7O4/c1-4-28-11-18(2)12-29(17-28,16-27(3,41)15-28)26(40)36-9-7-35(8-10-36)25(39)23(38)19-13-31-22-21(19)20(30)14-32-24(22)37-6-5-33-34-37/h5-6,13-14,18,31,41H,4,7-12,15-17H2,1-3H3/t18?,27-,28-,29-/m1/s1
InChIKeyGFABJDLRSZSRFK-BIBOABPLSA-N
MW565.65 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 67963457) has the molecular formula C29H36FN7O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID67963457
Molecular FormulaC29H36FN7O4
Molecular Weight565.65 g/mol
Exact Mass565.28
IUPAC Name1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC[C@@]12CC(C)C[C@@](C(=O)N3CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)(C[C@](C)(O)C1)C2
InChIInChI=1S/C29H36FN7O4/c1-4-28-11-18(2)12-29(17-28,16-27(3,41)15-28)26(40)36-9-7-35(8-10-36)25(39)23(38)19-13-31-22-21(19)20(30)14-32-24(22)37-6-5-33-34-37/h5-6,13-14,18,31,41H,4,7-12,15-17H2,1-3H3/t18?,27-,28-,29-/m1/s1
InChIKeyGFABJDLRSZSRFK-BIBOABPLSA-N
XLogP2.88
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 67963457) is 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CC[C@@]12CC(C)C[C@@](C(=O)N3CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)(C[C@](C)(O)C1)C2.
What is the InChIKey of 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is GFABJDLRSZSRFK-BIBOABPLSA-N. The full InChI is InChI=1S/C29H36FN7O4/c1-4-28-11-18(2)12-29(17-28,16-27(3,41)15-28)26(40)36-9-7-35(8-10-36)25(39)23(38)19-13-31-22-21(19)20(30)14-32-24(22)37-6-5-33-34-37/h5-6,13-14,18,31,41H,4,7-12,15-17H2,1-3H3/t18?,27-,28-,29-/m1/s1.
What are the key properties of 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 565.65 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,3R,5S)-5-ethyl-3-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 67963457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).