1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]

C23H32N2O3S — CID 91929295

IUPAC1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C(N=O)C2
InChIInChI=1S/C23H32N2O3S/c1-21(2)18-8-10-23(21,20(15-18)24-26)16-29(27,28)25-13-11-22(12-14-25)9-7-17-5-3-4-6-19(17)22/h3-6,18,20H,7-16H2,1-2H3/t18-,20?,23-/m1/s1
InChIKeyWGNQZEHJQKXRMV-ZBOFDPRTSA-N
MW416.59 g/mol
LogP4.26
Rot. Bonds4

About 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]

1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine] (PubChem CID 91929295) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine].

Molecular Properties

Compound Name1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]
PubChem CID91929295
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C(N=O)C2
InChIInChI=1S/C23H32N2O3S/c1-21(2)18-8-10-23(21,20(15-18)24-26)16-29(27,28)25-13-11-22(12-14-25)9-7-17-5-3-4-6-19(17)22/h3-6,18,20H,7-16H2,1-2H3/t18-,20?,23-/m1/s1
InChIKeyWGNQZEHJQKXRMV-ZBOFDPRTSA-N
XLogP4.26
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The IUPAC name of 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine] (CID 91929295) is 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine].
What is the SMILES notation for 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The canonical SMILES for 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine] is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C(N=O)C2.
What is the InChIKey of 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The InChIKey is WGNQZEHJQKXRMV-ZBOFDPRTSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-21(2)18-8-10-23(21,20(15-18)24-26)16-29(27,28)25-13-11-22(12-14-25)9-7-17-5-3-4-6-19(17)22/h3-6,18,20H,7-16H2,1-2H3/t18-,20?,23-/m1/s1.
What are the key properties of 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine] has a molecular weight of 416.59 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine] is sourced from PubChem (CID 91929295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).