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

C30H40ClN3O4S — CID 67371108

IUPAC8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCOc1ccc(CN2CCC3(CCN(CC4CN(S(=O)(=O)C5CC5)CC4c4ccccc4)CC3)C2=O)cc1.Cl
InChIInChI=1S/C30H39N3O4S.ClH/c1-37-26-9-7-23(8-10-26)19-32-18-15-30(29(32)34)13-16-31(17-14-30)20-25-21-33(38(35,36)27-11-12-27)22-28(25)24-5-3-2-4-6-24;/h2-10,25,27-28H,11-22H2,1H3;1H
InChIKeyRBIYCGVXAIHOBS-UHFFFAOYSA-N
MW574.19 g/mol
LogP4.14
Rot. Bonds8

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

8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67371108) has the molecular formula C30H40ClN3O4S and a molecular weight of 574.19 g/mol. Its IUPAC name is 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID67371108
Molecular FormulaC30H40ClN3O4S
Molecular Weight574.19 g/mol
Exact Mass573.24
IUPAC Name8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCOc1ccc(CN2CCC3(CCN(CC4CN(S(=O)(=O)C5CC5)CC4c4ccccc4)CC3)C2=O)cc1.Cl
InChIInChI=1S/C30H39N3O4S.ClH/c1-37-26-9-7-23(8-10-26)19-32-18-15-30(29(32)34)13-16-31(17-14-30)20-25-21-33(38(35,36)27-11-12-27)22-28(25)24-5-3-2-4-6-24;/h2-10,25,27-28H,11-22H2,1H3;1H
InChIKeyRBIYCGVXAIHOBS-UHFFFAOYSA-N
XLogP4.14
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.19
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67371108) is 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is COc1ccc(CN2CCC3(CCN(CC4CN(S(=O)(=O)C5CC5)CC4c4ccccc4)CC3)C2=O)cc1.Cl.
What is the InChIKey of 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is RBIYCGVXAIHOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S.ClH/c1-37-26-9-7-23(8-10-26)19-32-18-15-30(29(32)34)13-16-31(17-14-30)20-25-21-33(38(35,36)27-11-12-27)22-28(25)24-5-3-2-4-6-24;/h2-10,25,27-28H,11-22H2,1H3;1H.
What are the key properties of 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 574.19 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67371108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).