(1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C23H26N4O2 — CID 72865339

IUPAC(1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CN2C[C@@H]3CC[C@H](C2)N(C)C3=O)o1
InChIInChI=1S/C23H26N4O2/c1-16-8-11-21(29-16)22-18(14-27(24-22)19-6-4-3-5-7-19)13-26-12-17-9-10-20(15-26)25(2)23(17)28/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3/t17-,20+/m0/s1
InChIKeyOGEYPVDCZBISNL-FXAWDEMLSA-N
MW390.49 g/mol
LogP3.49
Rot. Bonds4

About (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72865339) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72865339
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CN2C[C@@H]3CC[C@H](C2)N(C)C3=O)o1
InChIInChI=1S/C23H26N4O2/c1-16-8-11-21(29-16)22-18(14-27(24-22)19-6-4-3-5-7-19)13-26-12-17-9-10-20(15-26)25(2)23(17)28/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3/t17-,20+/m0/s1
InChIKeyOGEYPVDCZBISNL-FXAWDEMLSA-N
XLogP3.49
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72865339) is (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1ccc(-c2nn(-c3ccccc3)cc2CN2C[C@@H]3CC[C@H](C2)N(C)C3=O)o1.
What is the InChIKey of (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is OGEYPVDCZBISNL-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-8-11-21(29-16)22-18(14-27(24-22)19-6-4-3-5-7-19)13-26-12-17-9-10-20(15-26)25(2)23(17)28/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 390.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72865339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).