12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H24N4O2S — CID 157279693

IUPAC12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESO=S(=O)(CC12CCC(c3ncc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1
InChIInChI=1S/C20H24N4O2S/c25-27(26,15-1-2-15)13-19-4-7-20(8-5-19,9-6-19)18-23-12-14-11-22-17-16(24(14)18)3-10-21-17/h3,10-12,15,21H,1-2,4-9,13H2
InChIKeyAZNCYHGMCKRLKI-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.38
Rot. Bonds4

About 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 157279693) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID157279693
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESO=S(=O)(CC12CCC(c3ncc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1
InChIInChI=1S/C20H24N4O2S/c25-27(26,15-1-2-15)13-19-4-7-20(8-5-19,9-6-19)18-23-12-14-11-22-17-16(24(14)18)3-10-21-17/h3,10-12,15,21H,1-2,4-9,13H2
InChIKeyAZNCYHGMCKRLKI-UHFFFAOYSA-N
XLogP3.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

N-[[(1S,3S)-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]cyclopropanesulfonamide
CID 58557247
N-[4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
CID 67998187
N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 67998554
12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 146692690
12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 147419545
12-[(1R,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-propan-2-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159499392
12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137466181
1-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]cyclopropane-1-sulfonamide
CID 58557668
12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58557279
12-[(2R)-2-ethylpyrrolidin-1-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131353
12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383322
12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58115045

Frequently Asked Questions

What is the IUPAC name of 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 157279693) is 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is O=S(=O)(CC12CCC(c3ncc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1.
What is the InChIKey of 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is AZNCYHGMCKRLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c25-27(26,15-1-2-15)13-19-4-7-20(8-5-19,9-6-19)18-23-12-14-11-22-17-16(24(14)18)3-10-21-17/h3,10-12,15,21H,1-2,4-9,13H2.
What are the key properties of 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 384.51 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 157279693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).