[(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone

C21H26N4O4 — CID 176764034

IUPAC[(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCN4CC[C@@H]3[C@@H](O)C4)c3c2CCOC3)cc1
InChIInChI=1S/C21H26N4O4/c1-28-15-4-2-14(3-5-15)25-17-7-11-29-13-16(17)20(22-25)21(27)24-10-9-23-8-6-18(24)19(26)12-23/h2-5,18-19,26H,6-13H2,1H3/t18-,19+/m1/s1
InChIKeyFGJKEMQXHRFAMS-MOPGFXCFSA-N
MW398.46 g/mol
LogP0.84
Rot. Bonds3

About [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone

[(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone (PubChem CID 176764034) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone
PubChem CID176764034
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCN4CC[C@@H]3[C@@H](O)C4)c3c2CCOC3)cc1
InChIInChI=1S/C21H26N4O4/c1-28-15-4-2-14(3-5-15)25-17-7-11-29-13-16(17)20(22-25)21(27)24-10-9-23-8-6-18(24)19(26)12-23/h2-5,18-19,26H,6-13H2,1H3/t18-,19+/m1/s1
InChIKeyFGJKEMQXHRFAMS-MOPGFXCFSA-N
XLogP0.84
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone?
The IUPAC name of [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone (CID 176764034) is [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone.
What is the SMILES notation for [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone?
The canonical SMILES for [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone is COc1ccc(-n2nc(C(=O)N3CCN4CC[C@@H]3[C@@H](O)C4)c3c2CCOC3)cc1.
What is the InChIKey of [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone?
The InChIKey is FGJKEMQXHRFAMS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-28-15-4-2-14(3-5-15)25-17-7-11-29-13-16(17)20(22-25)21(27)24-10-9-23-8-6-18(24)19(26)12-23/h2-5,18-19,26H,6-13H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone?
[(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone has a molecular weight of 398.46 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-6-hydroxy-1,4-diazabicyclo[3.2.2]nonan-4-yl]-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]methanone is sourced from PubChem (CID 176764034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).