1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride

C36H42ClN3O3 — CID 139916258

IUPAC1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1cccc(CCN2CC(C(=O)N(CCCN3CCC4(C=Cc5ccccc54)CC3)c3ccccc3)CC2=O)c1.Cl
InChIInChI=1S/C36H41N3O3.ClH/c1-42-32-13-7-9-28(25-32)16-22-38-27-30(26-34(38)40)35(41)39(31-11-3-2-4-12-31)21-8-20-37-23-18-36(19-24-37)17-15-29-10-5-6-14-33(29)36;/h2-7,9-15,17,25,30H,8,16,18-24,26-27H2,1H3;1H
InChIKeyWXHLLMGURYYQFX-UHFFFAOYSA-N
MW600.20 g/mol
LogP5.99
Rot. Bonds10

About 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride

1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 139916258) has the molecular formula C36H42ClN3O3 and a molecular weight of 600.20 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID139916258
Molecular FormulaC36H42ClN3O3
Molecular Weight600.20 g/mol
Exact Mass599.29
IUPAC Name1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1cccc(CCN2CC(C(=O)N(CCCN3CCC4(C=Cc5ccccc54)CC3)c3ccccc3)CC2=O)c1.Cl
InChIInChI=1S/C36H41N3O3.ClH/c1-42-32-13-7-9-28(25-32)16-22-38-27-30(26-34(38)40)35(41)39(31-11-3-2-4-12-31)21-8-20-37-23-18-36(19-24-37)17-15-29-10-5-6-14-33(29)36;/h2-7,9-15,17,25,30H,8,16,18-24,26-27H2,1H3;1H
InChIKeyWXHLLMGURYYQFX-UHFFFAOYSA-N
XLogP5.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.20
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 139916299
N-(3-chlorophenyl)-1-methyl-5-oxo-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 139916265
N-(2-methoxyphenyl)-1-methyl-5-oxo-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide
CID 139916275
tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 139916333
1-[(3-methoxyphenyl)methyl]-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)piperidin-2-one
CID 45222993
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N,N-dipropylpyrrolidine-3-carboxamide
CID 113184536
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113184516
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 514971
N-[(3-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51153764
N-[3-(4-benzylpiperidin-1-yl)propyl]-5-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 515010
1-[2-(3-chlorophenyl)ethyl]-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113185824
N-benzyl-1-[(3-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46109759

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride (CID 139916258) is 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride is COc1cccc(CCN2CC(C(=O)N(CCCN3CCC4(C=Cc5ccccc54)CC3)c3ccccc3)CC2=O)c1.Cl.
What is the InChIKey of 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is WXHLLMGURYYQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3.ClH/c1-42-32-13-7-9-28(25-32)16-22-38-27-30(26-34(38)40)35(41)39(31-11-3-2-4-12-31)21-8-20-37-23-18-36(19-24-37)17-15-29-10-5-6-14-33(29)36;/h2-7,9-15,17,25,30H,8,16,18-24,26-27H2,1H3;1H.
What are the key properties of 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 600.20 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 139916258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).