[(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C28H40N4O3S — CID 156508698

IUPAC[(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@@H]3C(CO)N4CCCCN(S(=O)(=O)C5CNC(C)N5C)C[C@@H]34)cc2)c1C
InChIInChI=1S/C28H40N4O3S/c1-19-8-7-9-24(20(19)2)22-10-12-23(13-11-22)28-25-17-31(14-5-6-15-32(25)26(28)18-33)36(34,35)27-16-29-21(3)30(27)4/h7-13,21,25-29,33H,5-6,14-18H2,1-4H3/t21?,25-,26?,27?,28-/m0/s1
InChIKeyVPCBWHJKTYFYFG-QMEOVZITSA-N
MW512.72 g/mol
LogP2.73
Rot. Bonds5

About [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 156508698) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID156508698
Molecular FormulaC28H40N4O3S
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC Name[(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@@H]3C(CO)N4CCCCN(S(=O)(=O)C5CNC(C)N5C)C[C@@H]34)cc2)c1C
InChIInChI=1S/C28H40N4O3S/c1-19-8-7-9-24(20(19)2)22-10-12-23(13-11-22)28-25-17-31(14-5-6-15-32(25)26(28)18-33)36(34,35)27-16-29-21(3)30(27)4/h7-13,21,25-29,33H,5-6,14-18H2,1-4H3/t21?,25-,26?,27?,28-/m0/s1
InChIKeyVPCBWHJKTYFYFG-QMEOVZITSA-N
XLogP2.73
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol with MolForge

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Related Compounds

[9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-propylpyrazolidin-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269676
[(8R,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135212685
[(9S,10S)-6-cyclohexylsulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209569
[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 137333714
[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(1-methylimidazol-2-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 137333701
[(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 157113228
(8R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-[(2-propan-2-yl-3,4-dihydropyrazol-3-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decane
CID 163703224
[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
[(8S,9R,10S)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666517
[(9R,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanamine
CID 135209568
[(8R,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667471

Frequently Asked Questions

What is the IUPAC name of [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 156508698) is [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1cccc(-c2ccc([C@@H]3C(CO)N4CCCCN(S(=O)(=O)C5CNC(C)N5C)C[C@@H]34)cc2)c1C.
What is the InChIKey of [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is VPCBWHJKTYFYFG-QMEOVZITSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-19-8-7-9-24(20(19)2)22-10-12-23(13-11-22)28-25-17-31(14-5-6-15-32(25)26(28)18-33)36(34,35)27-16-29-21(3)30(27)4/h7-13,21,25-29,33H,5-6,14-18H2,1-4H3/t21?,25-,26?,27?,28-/m0/s1.
What are the key properties of [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 512.72 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S)-6-(2,3-dimethylimidazolidin-4-yl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 156508698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).