(2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C22H28N4O3 — CID 110136461

IUPAC(2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)c2ccnn2C)cc1
InChIInChI=1S/C22H28N4O3/c1-25-20(11-12-23-25)22(28)26-16(13-15-7-9-17(29-2)10-8-15)14-18-19(26)5-3-4-6-21(27)24-18/h7-12,16,18-19H,3-6,13-14H2,1-2H3,(H,24,27)/t16-,18+,19-/m1/s1
InChIKeyHNXOYCZTEVOTEO-NZSAHSFTSA-N
MW396.49 g/mol
LogP2.31
Rot. Bonds4

About (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110136461) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110136461
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)c2ccnn2C)cc1
InChIInChI=1S/C22H28N4O3/c1-25-20(11-12-23-25)22(28)26-16(13-15-7-9-17(29-2)10-8-15)14-18-19(26)5-3-4-6-21(27)24-18/h7-12,16,18-19H,3-6,13-14H2,1-2H3,(H,24,27)/t16-,18+,19-/m1/s1
InChIKeyHNXOYCZTEVOTEO-NZSAHSFTSA-N
XLogP2.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110136461) is (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)c2ccnn2C)cc1.
What is the InChIKey of (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is HNXOYCZTEVOTEO-NZSAHSFTSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25-20(11-12-23-25)22(28)26-16(13-15-7-9-17(29-2)10-8-15)14-18-19(26)5-3-4-6-21(27)24-18/h7-12,16,18-19H,3-6,13-14H2,1-2H3,(H,24,27)/t16-,18+,19-/m1/s1.
What are the key properties of (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 396.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).