CID 67346302

C29H36N4O5SSi — CID 67346302

IUPAC—
SMILESCOC(=O)C1CCC(n2c(C(C)(C)O[Si]C(C)(C)C)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C29H36N4O5SSi/c1-28(2,3)40-38-29(4,5)27-31-23-18-30-25-22(16-17-32(25)39(35,36)21-10-8-7-9-11-21)24(23)33(27)20-14-12-19(13-15-20)26(34)37-6/h7-11,16-20H,12-15H2,1-6H3
InChIKeyJFKALAFULUJCRV-UHFFFAOYSA-N
MW580.78 g/mol
LogP5.62
Rot. Bonds7

About CID 67346302

CID 67346302 (PubChem CID 67346302) has the molecular formula C29H36N4O5SSi and a molecular weight of 580.78 g/mol.

Molecular Properties

Compound NameCID 67346302
PubChem CID67346302
Molecular FormulaC29H36N4O5SSi
Molecular Weight580.78 g/mol
Exact Mass580.22
IUPAC Name—
SMILESCOC(=O)C1CCC(n2c(C(C)(C)O[Si]C(C)(C)C)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C29H36N4O5SSi/c1-28(2,3)40-38-29(4,5)27-31-23-18-30-25-22(16-17-32(25)39(35,36)21-10-8-7-9-11-21)24(23)33(27)20-14-12-19(13-15-20)26(34)37-6/h7-11,16-20H,12-15H2,1-6H3
InChIKeyJFKALAFULUJCRV-UHFFFAOYSA-N
XLogP5.62
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 67343795
CID 67343795
2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol
CID 67344304
tert-butyl N-[3-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate
CID 67346946
(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67345054
tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67344393
10-(benzenesulfonyl)-N-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-amine
CID 67324426
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
[4-[10-(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 67324401
[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate
CID 58395545
tert-butyl 4-[10-(benzenesulfonyl)-4-[(4-hydroxypiperidin-1-yl)methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67343415
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide
CID 123189665

Frequently Asked Questions

What is the IUPAC name of CID 67346302?
The IUPAC name of CID 67346302 (CID 67346302) is not available.
What is the SMILES notation for CID 67346302?
The canonical SMILES for CID 67346302 is COC(=O)C1CCC(n2c(C(C)(C)O[Si]C(C)(C)C)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.
What is the InChIKey of CID 67346302?
The InChIKey is JFKALAFULUJCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5SSi/c1-28(2,3)40-38-29(4,5)27-31-23-18-30-25-22(16-17-32(25)39(35,36)21-10-8-7-9-11-21)24(23)33(27)20-14-12-19(13-15-20)26(34)37-6/h7-11,16-20H,12-15H2,1-6H3.
What are the key properties of CID 67346302?
CID 67346302 has a molecular weight of 580.78 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67346302 is sourced from PubChem (CID 67346302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).