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

C28H34N2O3 — CID 58548948

IUPAC(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1C1CC1
InChIInChI=1S/C28H34N2O3/c1-32-25-9-5-8-22-26(25)33-15-13-28(22)18-29-17-23(28)27(31)30-14-12-21(16-24(30)20-10-11-20)19-6-3-2-4-7-19/h2-9,20-21,23-24,29H,10-18H2,1H3/t21?,23-,24?,28-/m0/s1
InChIKeyVFVNLVRRQMXJHA-MPBUEVRISA-N
MW446.59 g/mol
LogP4.12
Rot. Bonds4

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

(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 58548948) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID58548948
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1C1CC1
InChIInChI=1S/C28H34N2O3/c1-32-25-9-5-8-22-26(25)33-15-13-28(22)18-29-17-23(28)27(31)30-14-12-21(16-24(30)20-10-11-20)19-6-3-2-4-7-19/h2-9,20-21,23-24,29H,10-18H2,1H3/t21?,23-,24?,28-/m0/s1
InChIKeyVFVNLVRRQMXJHA-MPBUEVRISA-N
XLogP4.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892840
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892067
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
CID 46892066
[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
CID 58549186
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549420
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 46892455
(4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]
CID 46892584
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride
CID 161349417
[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
CID 46893604
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819688
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(methylaminomethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549077
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-cyclopropyloxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone chloride
CID 162036856

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of (2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 58548948) is (2-cyclopropyl-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-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for (2-cyclopropyl-4-phenylpiperidin-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(c2ccccc2)CC1C1CC1.
What is the InChIKey of (2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is VFVNLVRRQMXJHA-MPBUEVRISA-N. The full InChI is InChI=1S/C28H34N2O3/c1-32-25-9-5-8-22-26(25)33-15-13-28(22)18-29-17-23(28)27(31)30-14-12-21(16-24(30)20-10-11-20)19-6-3-2-4-7-19/h2-9,20-21,23-24,29H,10-18H2,1H3/t21?,23-,24?,28-/m0/s1.
What are the key properties of (2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 446.59 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-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 58548948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).