[4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone

C21H29N5O3 — CID 123275623

IUPAC[4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(N2C=NNC2)CC1
InChIInChI=1S/C21H29N5O3/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/h2-4,13,15,17,22,24H,5-12,14H2,1H3/t17-,21-/m0/s1
InChIKeyFGXCPDMCVHGGPL-UWJYYQICSA-N
MW399.50 g/mol
LogP0.73
Rot. Bonds3

About [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone

[4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 123275623) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID123275623
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(N2C=NNC2)CC1
InChIInChI=1S/C21H29N5O3/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/h2-4,13,15,17,22,24H,5-12,14H2,1H3/t17-,21-/m0/s1
InChIKeyFGXCPDMCVHGGPL-UWJYYQICSA-N
XLogP0.73
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone with MolForge

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Related Compounds

[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46893336
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892067
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 46892710
[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46893471
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46893599
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46893872
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549118
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549119
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549303
[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549321
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549418
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 58549447

Frequently Asked Questions

What is the IUPAC name of [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 123275623) is [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is COc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(N2C=NNC2)CC1.
What is the InChIKey of [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is FGXCPDMCVHGGPL-UWJYYQICSA-N. The full InChI is InChI=1S/C21H29N5O3/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/h2-4,13,15,17,22,24H,5-12,14H2,1H3/t17-,21-/m0/s1.
What are the key properties of [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
[4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 399.50 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,5-dihydro-1,2,4-triazol-4-yl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 123275623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).