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

C21H23N5O3S — CID 67323837

IUPAC(1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-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)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNCC1
InChIInChI=1S/C21H23N5O3S/c1-14(27)20-24-18-13-23-21-17(19(18)26(20)15-7-10-22-11-8-15)9-12-25(21)30(28,29)16-5-3-2-4-6-16/h2-6,9,12-15,22,27H,7-8,10-11H2,1H3/t14-/m1/s1
InChIKeyLWZWSQAOZUMBNM-CQSZACIVSA-N
MW425.51 g/mol
LogP2.60
Rot. Bonds4

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

(1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 67323837) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-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-[10-(benzenesulfonyl)-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID67323837
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name(1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-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)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNCC1
InChIInChI=1S/C21H23N5O3S/c1-14(27)20-24-18-13-23-21-17(19(18)26(20)15-7-10-22-11-8-15)9-12-25(21)30(28,29)16-5-3-2-4-6-16/h2-6,9,12-15,22,27H,7-8,10-11H2,1H3/t14-/m1/s1
InChIKeyLWZWSQAOZUMBNM-CQSZACIVSA-N
XLogP2.60
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-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-[10-(benzenesulfonyl)-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 67323837) is (1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-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-[10-(benzenesulfonyl)-3-piperidin-4-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-[10-(benzenesulfonyl)-3-piperidin-4-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)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNCC1.
What is the InChIKey of (1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is LWZWSQAOZUMBNM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14(27)20-24-18-13-23-21-17(19(18)26(20)15-7-10-22-11-8-15)9-12-25(21)30(28,29)16-5-3-2-4-6-16/h2-6,9,12-15,22,27H,7-8,10-11H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-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 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[10-(benzenesulfonyl)-3-piperidin-4-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 67323837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).