[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone

C22H25N3O3 — CID 135101005

IUPAC[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3cccc4c5c([nH]c34)CCCC5)C[C@H]2O)on1
InChIInChI=1S/C22H25N3O3/c1-13-9-15(28-24-13)10-14-11-25(12-20(14)26)22(27)18-7-4-6-17-16-5-2-3-8-19(16)23-21(17)18/h4,6-7,9,14,20,23,26H,2-3,5,8,10-12H2,1H3/t14-,20-/m1/s1
InChIKeyNNXGVMALQYTFAO-JLTOFOAXSA-N
MW379.46 g/mol
LogP3.02
Rot. Bonds3

About [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone

[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone (PubChem CID 135101005) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
PubChem CID135101005
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3cccc4c5c([nH]c34)CCCC5)C[C@H]2O)on1
InChIInChI=1S/C22H25N3O3/c1-13-9-15(28-24-13)10-14-11-25(12-20(14)26)22(27)18-7-4-6-17-16-5-2-3-8-19(16)23-21(17)18/h4,6-7,9,14,20,23,26H,2-3,5,8,10-12H2,1H3/t14-,20-/m1/s1
InChIKeyNNXGVMALQYTFAO-JLTOFOAXSA-N
XLogP3.02
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone (CID 135101005) is [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone is Cc1cc(C[C@@H]2CN(C(=O)c3cccc4c5c([nH]c34)CCCC5)C[C@H]2O)on1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The InChIKey is NNXGVMALQYTFAO-JLTOFOAXSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-13-9-15(28-24-13)10-14-11-25(12-20(14)26)22(27)18-7-4-6-17-16-5-2-3-8-19(16)23-21(17)18/h4,6-7,9,14,20,23,26H,2-3,5,8,10-12H2,1H3/t14-,20-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone is sourced from PubChem (CID 135101005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).