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

C31H42N2O2 — CID 46892584

IUPAC(4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1CN1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C31H42N2O2/c1-34-29-14-8-13-27-30(29)35-18-16-31(27)22-32-20-26(31)21-33-17-15-25(23-9-4-2-5-10-23)19-28(33)24-11-6-3-7-12-24/h2,4-5,8-10,13-14,24-26,28,32H,3,6-7,11-12,15-22H2,1H3/t25-,26+,28+,31-/m1/s1
InChIKeyXSXQJFVLDNHVLH-MKGIYQTESA-N
MW474.69 g/mol
LogP5.76
Rot. Bonds5

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

(4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine] (PubChem CID 46892584) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine].

Molecular Properties

Compound Name(4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]
PubChem CID46892584
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name(4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1CN1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C31H42N2O2/c1-34-29-14-8-13-27-30(29)35-18-16-31(27)22-32-20-26(31)21-33-17-15-25(23-9-4-2-5-10-23)19-28(33)24-11-6-3-7-12-24/h2,4-5,8-10,13-14,24-26,28,32H,3,6-7,11-12,15-22H2,1H3/t25-,26+,28+,31-/m1/s1
InChIKeyXSXQJFVLDNHVLH-MKGIYQTESA-N
XLogP5.76
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]?
The IUPAC name of (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine] (CID 46892584) is (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine].
What is the SMILES notation for (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]?
The canonical SMILES for (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine] is COc1cccc2c1OCC[C@]21CNC[C@H]1CN1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]?
The InChIKey is XSXQJFVLDNHVLH-MKGIYQTESA-N. The full InChI is InChI=1S/C31H42N2O2/c1-34-29-14-8-13-27-30(29)35-18-16-31(27)22-32-20-26(31)21-33-17-15-25(23-9-4-2-5-10-23)19-28(33)24-11-6-3-7-12-24/h2,4-5,8-10,13-14,24-26,28,32H,3,6-7,11-12,15-22H2,1H3/t25-,26+,28+,31-/m1/s1.
What are the key properties of (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]?
(4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine] has a molecular weight of 474.69 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine] is sourced from PubChem (CID 46892584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).