(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one

C28H36ClFN4O — CID 11605720

IUPAC(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one
SMILESCN1CCc2ccccc2C12CCN(C(=O)[C@@H](Cc1ccc(Cl)cc1)NC[C@H]1C[C@H](F)CN1)CC2
InChIInChI=1S/C28H36ClFN4O/c1-33-13-10-21-4-2-3-5-25(21)28(33)11-14-34(15-12-28)27(35)26(16-20-6-8-22(29)9-7-20)32-19-24-17-23(30)18-31-24/h2-9,23-24,26,31-32H,10-19H2,1H3/t23-,24+,26+/m0/s1
InChIKeyIXGWAQKIMAYXJM-BFLUCZKCSA-N
MW499.07 g/mol
LogP3.55
Rot. Bonds6

About (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one

(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 11605720) has the molecular formula C28H36ClFN4O and a molecular weight of 499.07 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one
PubChem CID11605720
Molecular FormulaC28H36ClFN4O
Molecular Weight499.07 g/mol
Exact Mass498.26
IUPAC Name(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one
SMILESCN1CCc2ccccc2C12CCN(C(=O)[C@@H](Cc1ccc(Cl)cc1)NC[C@H]1C[C@H](F)CN1)CC2
InChIInChI=1S/C28H36ClFN4O/c1-33-13-10-21-4-2-3-5-25(21)28(33)11-14-34(15-12-28)27(35)26(16-20-6-8-22(29)9-7-20)32-19-24-17-23(30)18-31-24/h2-9,23-24,26,31-32H,10-19H2,1H3/t23-,24+,26+/m0/s1
InChIKeyIXGWAQKIMAYXJM-BFLUCZKCSA-N
XLogP3.55
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.07
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one with MolForge

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one
CID 11691291
(2R)-3-(4-chlorophenyl)-1-(6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-[(1-methylpiperidin-2-yl)methylamino]propan-1-one
CID 11685270
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 58714315
2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one
CID 91129128
N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 76732502
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68562235
N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 22083317
N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide
CID 22949106
[(2R)-3-[(4-chlorophenyl)methoxy]-1-oxo-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]carbamic acid
CID 22867303
N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 142031665
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 24886260
N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 90791358

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one (CID 11605720) is (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one is CN1CCc2ccccc2C12CCN(C(=O)[C@@H](Cc1ccc(Cl)cc1)NC[C@H]1C[C@H](F)CN1)CC2.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is IXGWAQKIMAYXJM-BFLUCZKCSA-N. The full InChI is InChI=1S/C28H36ClFN4O/c1-33-13-10-21-4-2-3-5-25(21)28(33)11-14-34(15-12-28)27(35)26(16-20-6-8-22(29)9-7-20)32-19-24-17-23(30)18-31-24/h2-9,23-24,26,31-32H,10-19H2,1H3/t23-,24+,26+/m0/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one?
(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 499.07 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 11605720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).