(1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C21H23N5O3S — CID 67346455

IUPAC(1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCCNC1
InChIInChI=1S/C21H23N5O3S/c1-13(27)20-24-17-18(26(20)14-6-5-10-22-12-14)16-9-11-23-19(16)25-21(17)30(28,29)15-7-3-2-4-8-15/h2-4,7-9,11,13-14,22,27H,5-6,10,12H2,1H3,(H,23,25)/t13-,14?/m1/s1
InChIKeyLILCXLXZDUUXMD-KWCCSABGSA-N
MW425.51 g/mol
LogP2.72
Rot. Bonds4

About (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 67346455) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID67346455
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name(1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCCNC1
InChIInChI=1S/C21H23N5O3S/c1-13(27)20-24-17-18(26(20)14-6-5-10-22-12-14)16-9-11-23-19(16)25-21(17)30(28,29)15-7-3-2-4-8-15/h2-4,7-9,11,13-14,22,27H,5-6,10,12H2,1H3,(H,23,25)/t13-,14?/m1/s1
InChIKeyLILCXLXZDUUXMD-KWCCSABGSA-N
XLogP2.72
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Related Compounds

(1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67342325
[(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
CID 175298217
[(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
CID 175298191
3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
CID 67277965
(1R)-1-[3-(thian-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71212579
4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine
CID 67343208
1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67343353
(1R)-1-[3-[(2S)-2-aminocyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229984
N-(piperidin-3-ylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 106630983
N-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-N-methylmethanesulfonamide
CID 67323755
2-phenyl-N-[(3S)-piperidin-3-yl]propane-1-sulfonamide
CID 104982520
1-[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-1-ol
CID 71682330

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 67346455) is (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is C[C@@H](O)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCCNC1.
What is the InChIKey of (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is LILCXLXZDUUXMD-KWCCSABGSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-13(27)20-24-17-18(26(20)14-6-5-10-22-12-14)16-9-11-23-19(16)25-21(17)30(28,29)15-7-3-2-4-8-15/h2-4,7-9,11,13-14,22,27H,5-6,10,12H2,1H3,(H,23,25)/t13-,14?/m1/s1.
What are the key properties of (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 425.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 67346455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).