[4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol

C29H40N4O4SSi — CID 67348982

IUPAC[4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCC(CO)CC1
InChIInChI=1S/C29H40N4O4SSi/c1-19(37-39(5,6)29(2,3)4)27-31-24-25(33(27)21-14-12-20(18-34)13-15-21)23-16-17-30-26(23)32-28(24)38(35,36)22-10-8-7-9-11-22/h7-11,16-17,19-21,34H,12-15,18H2,1-6H3,(H,30,32)/t19-,20?,21?/m1/s1
InChIKeyKVSCWOQWIXRSJA-QNGMFEMESA-N
MW568.82 g/mol
LogP6.55
Rot. Bonds7

About [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol

[4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol (PubChem CID 67348982) has the molecular formula C29H40N4O4SSi and a molecular weight of 568.82 g/mol. Its IUPAC name is [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
PubChem CID67348982
Molecular FormulaC29H40N4O4SSi
Molecular Weight568.82 g/mol
Exact Mass568.25
IUPAC Name[4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCC(CO)CC1
InChIInChI=1S/C29H40N4O4SSi/c1-19(37-39(5,6)29(2,3)4)27-31-24-25(33(27)21-14-12-20(18-34)13-15-21)23-16-17-30-26(23)32-28(24)38(35,36)22-10-8-7-9-11-22/h7-11,16-17,19-21,34H,12-15,18H2,1-6H3,(H,30,32)/t19-,20?,21?/m1/s1
InChIKeyKVSCWOQWIXRSJA-QNGMFEMESA-N
XLogP6.55
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?
The IUPAC name of [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol (CID 67348982) is [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol is C[C@@H](O[Si](C)(C)C(C)(C)C)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCC(CO)CC1.
What is the InChIKey of [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?
The InChIKey is KVSCWOQWIXRSJA-QNGMFEMESA-N. The full InChI is InChI=1S/C29H40N4O4SSi/c1-19(37-39(5,6)29(2,3)4)27-31-24-25(33(27)21-14-12-20(18-34)13-15-21)23-16-17-30-26(23)32-28(24)38(35,36)22-10-8-7-9-11-22/h7-11,16-17,19-21,34H,12-15,18H2,1-6H3,(H,30,32)/t19-,20?,21?/m1/s1.
What are the key properties of [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?
[4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol has a molecular weight of 568.82 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol is sourced from PubChem (CID 67348982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).