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

C27H34N2O3 — CID 46892840

IUPAC(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCCC1CC(c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CCOc1c(OC)cccc12
InChIInChI=1S/C27H34N2O3/c1-3-21-16-20(19-8-5-4-6-9-19)12-14-29(21)26(30)23-17-28-18-27(23)13-15-32-25-22(27)10-7-11-24(25)31-2/h4-11,20-21,23,28H,3,12-18H2,1-2H3/t20?,21?,23-,27-/m0/s1
InChIKeyVSMSZIRRLNTETL-BZGCKADNSA-N
MW434.58 g/mol
LogP4.12
Rot. Bonds4

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

(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892840) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46892840
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCCC1CC(c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CCOc1c(OC)cccc12
InChIInChI=1S/C27H34N2O3/c1-3-21-16-20(19-8-5-4-6-9-19)12-14-29(21)26(30)23-17-28-18-27(23)13-15-32-25-22(27)10-7-11-24(25)31-2/h4-11,20-21,23,28H,3,12-18H2,1-2H3/t20?,21?,23-,27-/m0/s1
InChIKeyVSMSZIRRLNTETL-BZGCKADNSA-N
XLogP4.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892840) is (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is CCC1CC(c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CCOc1c(OC)cccc12.
What is the InChIKey of (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is VSMSZIRRLNTETL-BZGCKADNSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-3-21-16-20(19-8-5-4-6-9-19)12-14-29(21)26(30)23-17-28-18-27(23)13-15-32-25-22(27)10-7-11-24(25)31-2/h4-11,20-21,23,28H,3,12-18H2,1-2H3/t20?,21?,23-,27-/m0/s1.
What are the key properties of (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 434.58 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46892840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).