[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

C21H27N5O3 — CID 46893346

IUPAC[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(n2cnnc2)CC1
InChIInChI=1S/C21H27N5O3/c1-28-18-4-2-3-16-19(18)29-10-7-21(16)12-22-11-17(21)20(27)25-8-5-15(6-9-25)26-13-23-24-14-26/h2-4,13-15,17,22H,5-12H2,1H3/t17-,21-/m0/s1
InChIKeyQPEMAZWNAIVZAX-UWJYYQICSA-N
MW397.48 g/mol
LogP1.39
Rot. Bonds3

About [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone

[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (PubChem CID 46893346) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
PubChem CID46893346
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(n2cnnc2)CC1
InChIInChI=1S/C21H27N5O3/c1-28-18-4-2-3-16-19(18)29-10-7-21(16)12-22-11-17(21)20(27)25-8-5-15(6-9-25)26-13-23-24-14-26/h2-4,13-15,17,22H,5-12H2,1H3/t17-,21-/m0/s1
InChIKeyQPEMAZWNAIVZAX-UWJYYQICSA-N
XLogP1.39
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone (CID 46893346) is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is COc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(n2cnnc2)CC1.
What is the InChIKey of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is QPEMAZWNAIVZAX-UWJYYQICSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-28-18-4-2-3-16-19(18)29-10-7-21(16)12-22-11-17(21)20(27)25-8-5-15(6-9-25)26-13-23-24-14-26/h2-4,13-15,17,22H,5-12H2,1H3/t17-,21-/m0/s1.
What are the key properties of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 397.48 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46893346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).