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

C33H42N2O2 — CID 58549420

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESO=C(C1CNC[C@]12CCOc1c(C3CC3)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C33H42N2O2/c36-32(29-21-34-22-33(29)17-19-37-31-27(24-14-15-24)12-7-13-28(31)33)35-18-16-26(23-8-3-1-4-9-23)20-30(35)25-10-5-2-6-11-25/h1,3-4,7-9,12-13,24-26,29-30,34H,2,5-6,10-11,14-22H2/t26-,29?,30+,33+/m1/s1
InChIKeyJCBKCSATSHHACF-YSLGUDDYSA-N
MW498.71 g/mol
LogP6.16
Rot. Bonds4

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

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 58549420) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID58549420
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESO=C(C1CNC[C@]12CCOc1c(C3CC3)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C33H42N2O2/c36-32(29-21-34-22-33(29)17-19-37-31-27(24-14-15-24)12-7-13-28(31)33)35-18-16-26(23-8-3-1-4-9-23)20-30(35)25-10-5-2-6-11-25/h1,3-4,7-9,12-13,24-26,29-30,34H,2,5-6,10-11,14-22H2/t26-,29?,30+,33+/m1/s1
InChIKeyJCBKCSATSHHACF-YSLGUDDYSA-N
XLogP6.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 58549420) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is O=C(C1CNC[C@]12CCOc1c(C3CC3)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is JCBKCSATSHHACF-YSLGUDDYSA-N. The full InChI is InChI=1S/C33H42N2O2/c36-32(29-21-34-22-33(29)17-19-37-31-27(24-14-15-24)12-7-13-28(31)33)35-18-16-26(23-8-3-1-4-9-23)20-30(35)25-10-5-2-6-11-25/h1,3-4,7-9,12-13,24-26,29-30,34H,2,5-6,10-11,14-22H2/t26-,29?,30+,33+/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 498.71 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 58549420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).