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

C32H42ClN3O4S — CID 67369627

IUPAC8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)CC5CC5)CC4c4ccccc4)CC3)C2=O)cc1.Cl
InChIInChI=1S/C32H41N3O4S.ClH/c1-40(38,39)28-11-9-25(10-12-28)20-34-18-15-32(31(34)37)13-16-33(17-14-32)21-27-22-35(30(36)19-24-7-8-24)23-29(27)26-5-3-2-4-6-26;/h2-6,9-12,24,27,29H,7-8,13-23H2,1H3;1H
InChIKeyALYJXNCIUHNOFE-UHFFFAOYSA-N
MW600.23 g/mol
LogP4.37
Rot. Bonds8

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

8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67369627) has the molecular formula C32H42ClN3O4S and a molecular weight of 600.23 g/mol. Its IUPAC name is 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID67369627
Molecular FormulaC32H42ClN3O4S
Molecular Weight600.23 g/mol
Exact Mass599.26
IUPAC Name8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)CC5CC5)CC4c4ccccc4)CC3)C2=O)cc1.Cl
InChIInChI=1S/C32H41N3O4S.ClH/c1-40(38,39)28-11-9-25(10-12-28)20-34-18-15-32(31(34)37)13-16-33(17-14-32)21-27-22-35(30(36)19-24-7-8-24)23-29(27)26-5-3-2-4-6-26;/h2-6,9-12,24,27,29H,7-8,13-23H2,1H3;1H
InChIKeyALYJXNCIUHNOFE-UHFFFAOYSA-N
XLogP4.37
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.23
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67369627) is 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is CS(=O)(=O)c1ccc(CN2CCC3(CCN(CC4CN(C(=O)CC5CC5)CC4c4ccccc4)CC3)C2=O)cc1.Cl.
What is the InChIKey of 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is ALYJXNCIUHNOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S.ClH/c1-40(38,39)28-11-9-25(10-12-28)20-34-18-15-32(31(34)37)13-16-33(17-14-32)21-27-22-35(30(36)19-24-7-8-24)23-29(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-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 600.23 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67369627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).