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

C36H42ClN3O2 — CID 139916299

IUPACN-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccccc1N(CCCN1CCC2(C=Cc3ccccc32)CC1)C(=O)C1CC(=O)N(CCc2ccccc2)C1.Cl
InChIInChI=1S/C36H41N3O2.ClH/c1-28-10-5-8-15-33(28)39(35(41)31-26-34(40)38(27-31)23-17-29-11-3-2-4-12-29)22-9-21-37-24-19-36(20-25-37)18-16-30-13-6-7-14-32(30)36;/h2-8,10-16,18,31H,9,17,19-27H2,1H3;1H
InChIKeyVORLSOYVVTZQGD-UHFFFAOYSA-N
MW584.20 g/mol
LogP6.29
Rot. Bonds9

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

N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 139916299) has the molecular formula C36H42ClN3O2 and a molecular weight of 584.20 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID139916299
Molecular FormulaC36H42ClN3O2
Molecular Weight584.20 g/mol
Exact Mass583.30
IUPAC NameN-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccccc1N(CCCN1CCC2(C=Cc3ccccc32)CC1)C(=O)C1CC(=O)N(CCc2ccccc2)C1.Cl
InChIInChI=1S/C36H41N3O2.ClH/c1-28-10-5-8-15-33(28)39(35(41)31-26-34(40)38(27-31)23-17-29-11-3-2-4-12-29)22-9-21-37-24-19-36(20-25-37)18-16-30-13-6-7-14-32(30)36;/h2-8,10-16,18,31H,9,17,19-27H2,1H3;1H
InChIKeyVORLSOYVVTZQGD-UHFFFAOYSA-N
XLogP6.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.20
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-phenyl-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 139916258
N-(2-methoxyphenyl)-1-methyl-5-oxo-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide
CID 139916275
N-(3-chlorophenyl)-1-methyl-5-oxo-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 139916265
tert-butyl 3-[phenyl(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 139916333
(3S)-1-butyl-N-ethyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9398194
N-[3-(4-benzylpiperidin-1-yl)propyl]-5-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 515010
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 514971
N-methyl-5-oxo-1-(2-phenylethyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 86920305
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171321288
N-benzyl-1-[3-(dimethylamino)propyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113183127
4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride (CID 139916299) is N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccccc1N(CCCN1CCC2(C=Cc3ccccc32)CC1)C(=O)C1CC(=O)N(CCc2ccccc2)C1.Cl.
What is the InChIKey of N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is VORLSOYVVTZQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O2.ClH/c1-28-10-5-8-15-33(28)39(35(41)31-26-34(40)38(27-31)23-17-29-11-3-2-4-12-29)22-9-21-37-24-19-36(20-25-37)18-16-30-13-6-7-14-32(30)36;/h2-8,10-16,18,31H,9,17,19-27H2,1H3;1H.
What are the key properties of N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 584.20 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-oxo-1-(2-phenylethyl)-N-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 139916299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).