CID 162177594

C29H43ClN3OSSi — CID 162177594

IUPAC—
SMILESCC[Si](CC)CC.Cl.c1cc(N2CCN(CCCOc3ccc4c(c3)CCN4)CC2)c2ccsc2c1
InChIInChI=1S/C23H27N3OS.C6H15Si.ClH/c1-3-22(20-8-16-28-23(20)4-1)26-13-11-25(12-14-26)10-2-15-27-19-5-6-21-18(17-19)7-9-24-21;1-4-7(5-2)6-3;/h1,3-6,8,16-17,24H,2,7,9-15H2;4-6H2,1-3H3;1H
InChIKeyKBVZHEMOGHEGFY-UHFFFAOYSA-N
MW545.29 g/mol
LogP7.42
Rot. Bonds9

About CID 162177594

CID 162177594 (PubChem CID 162177594) has the molecular formula C29H43ClN3OSSi and a molecular weight of 545.29 g/mol.

Molecular Properties

Compound NameCID 162177594
PubChem CID162177594
Molecular FormulaC29H43ClN3OSSi
Molecular Weight545.29 g/mol
Exact Mass544.26
IUPAC Name—
SMILESCC[Si](CC)CC.Cl.c1cc(N2CCN(CCCOc3ccc4c(c3)CCN4)CC2)c2ccsc2c1
InChIInChI=1S/C23H27N3OS.C6H15Si.ClH/c1-3-22(20-8-16-28-23(20)4-1)26-13-11-25(12-14-26)10-2-15-27-19-5-6-21-18(17-19)7-9-24-21;1-4-7(5-2)6-3;/h1,3-6,8,16-17,24H,2,7,9-15H2;4-6H2,1-3H3;1H
InChIKeyKBVZHEMOGHEGFY-UHFFFAOYSA-N
XLogP7.42
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.29
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline
CID 66884214
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 159964870
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
CID 57499591
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
CID 138558286
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one
CID 89435589
6-[3-[1-(1-benzothiophen-4-yl)piperazin-2-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazoline;hydrochloride
CID 69120270
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
CID 89435547
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370

Frequently Asked Questions

What is the IUPAC name of CID 162177594?
The IUPAC name of CID 162177594 (CID 162177594) is not available.
What is the SMILES notation for CID 162177594?
The canonical SMILES for CID 162177594 is CC[Si](CC)CC.Cl.c1cc(N2CCN(CCCOc3ccc4c(c3)CCN4)CC2)c2ccsc2c1.
What is the InChIKey of CID 162177594?
The InChIKey is KBVZHEMOGHEGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS.C6H15Si.ClH/c1-3-22(20-8-16-28-23(20)4-1)26-13-11-25(12-14-26)10-2-15-27-19-5-6-21-18(17-19)7-9-24-21;1-4-7(5-2)6-3;/h1,3-6,8,16-17,24H,2,7,9-15H2;4-6H2,1-3H3;1H.
What are the key properties of CID 162177594?
CID 162177594 has a molecular weight of 545.29 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162177594 is sourced from PubChem (CID 162177594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).