8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride

C32H42ClN3O3 — CID 67369536

IUPAC8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
SMILESCOc1ccc(CN2CC3(CCN(CC4CN(C(=O)CC5CC5)CC4c4ccccc4)CC3)CC2=O)cc1.Cl
InChIInChI=1S/C32H41N3O3.ClH/c1-38-28-11-9-25(10-12-28)19-35-23-32(18-31(35)37)13-15-33(16-14-32)20-27-21-34(30(36)17-24-7-8-24)22-29(27)26-5-3-2-4-6-26;/h2-6,9-12,24,27,29H,7-8,13-23H2,1H3;1H
InChIKeyJKCIOJGPSFBNRL-UHFFFAOYSA-N
MW552.16 g/mol
LogP4.97
Rot. Bonds8

About 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride

8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride (PubChem CID 67369536) has the molecular formula C32H42ClN3O3 and a molecular weight of 552.16 g/mol. Its IUPAC name is 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride.

Molecular Properties

Compound Name8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
PubChem CID67369536
Molecular FormulaC32H42ClN3O3
Molecular Weight552.16 g/mol
Exact Mass551.29
IUPAC Name8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
SMILESCOc1ccc(CN2CC3(CCN(CC4CN(C(=O)CC5CC5)CC4c4ccccc4)CC3)CC2=O)cc1.Cl
InChIInChI=1S/C32H41N3O3.ClH/c1-38-28-11-9-25(10-12-28)19-35-23-32(18-31(35)37)13-15-33(16-14-32)20-27-21-34(30(36)17-24-7-8-24)22-29(27)26-5-3-2-4-6-26;/h2-6,9-12,24,27,29H,7-8,13-23H2,1H3;1H
InChIKeyJKCIOJGPSFBNRL-UHFFFAOYSA-N
XLogP4.97
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.16
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 67369537
tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate
CID 67371541
2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 67370670
2-[(4-methoxyphenyl)methyl]-8-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 58982011
8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67370413
2-[(4-chlorophenyl)methyl]-8-[[(3S)-1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58981984
8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11167989
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369627
8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162335236
2-[(4-methoxyphenyl)methyl]-8-[[4-phenyl-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67372309
tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate
CID 67371862
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162324045

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride?
The IUPAC name of 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride (CID 67369536) is 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride.
What is the SMILES notation for 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride?
The canonical SMILES for 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride is COc1ccc(CN2CC3(CCN(CC4CN(C(=O)CC5CC5)CC4c4ccccc4)CC3)CC2=O)cc1.Cl.
What is the InChIKey of 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride?
The InChIKey is JKCIOJGPSFBNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3.ClH/c1-38-28-11-9-25(10-12-28)19-35-23-32(18-31(35)37)13-15-33(16-14-32)20-27-21-34(30(36)17-24-7-8-24)22-29(27)26-5-3-2-4-6-26;/h2-6,9-12,24,27,29H,7-8,13-23H2,1H3;1H.
What are the key properties of 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride?
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride has a molecular weight of 552.16 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride is sourced from PubChem (CID 67369536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).