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

C21H27Cl2N5O3-2 — CID 46893345

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 dichloride
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(n2cnnc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H27N5O3.2ClH/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;2*1H/p-2/t17-,21-;;/m0../s1
InChIKeyKBCRZDCJNLBUNB-BGESAIIZSA-L
MW468.39 g/mol
LogP-4.60
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 dichloride

[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone dichloride (PubChem CID 46893345) has the molecular formula C21H27Cl2N5O3-2 and a molecular weight of 468.39 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 dichloride.

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 dichloride
PubChem CID46893345
Molecular FormulaC21H27Cl2N5O3-2
Molecular Weight468.39 g/mol
Exact Mass467.15
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 dichloride
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(n2cnnc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H27N5O3.2ClH/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;2*1H/p-2/t17-,21-;;/m0../s1
InChIKeyKBCRZDCJNLBUNB-BGESAIIZSA-L
XLogP-4.60
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 5-4.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-methoxy-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]chromane-3-carboxamide
CID 56722166
[(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
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone
CID 58549347
[4-(2-Ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 90977024
[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
acetylene;(3R)-3-(2-ethoxy-3-methoxyphenyl)pyrrolidin-1-ium;4-(1H-1,2,4-triazol-4-ium-4-yl)piperidine-1-carbaldehyde
CID 144041650
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone dichloride
CID 160480123
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1H-1,2,4-triazol-4-ium-4-yl)piperidin-1-yl]methanone
CID 58549348
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-methoxychromane-3-carboxamide
CID 70753620
1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
CID 70765631
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 72142947
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72142948

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 dichloride?
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 dichloride (CID 46893345) 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 dichloride.
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 dichloride?
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 dichloride is COc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(n2cnnc2)CC1.[Cl-].[Cl-].
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 dichloride?
The InChIKey is KBCRZDCJNLBUNB-BGESAIIZSA-L. The full InChI is InChI=1S/C21H27N5O3.2ClH/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;2*1H/p-2/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 dichloride?
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone dichloride has a molecular weight of 468.39 g/mol, XLogP of -4.60, 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 dichloride is sourced from PubChem (CID 46893345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).