N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

C40H40N4O2SSi — CID 59626600

IUPACN-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1N[Si](c1ccccc1)(c1ccccc1)c1ccccc1)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2
InChIInChI=1S/C40H40N4O2SSi/c1-40(2,3)43(4)39(45)38-41-36(35-22-15-25-47-35)37-32-27-33(34(46-5)26-28(32)23-24-44(37)38)42-48(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h6-22,25-27,42H,23-24H2,1-5H3
InChIKeyXWEWUQGZWDQXNE-UHFFFAOYSA-N
MW668.94 g/mol
LogP6.79
Rot. Bonds8

About N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (PubChem CID 59626600) has the molecular formula C40H40N4O2SSi and a molecular weight of 668.94 g/mol. Its IUPAC name is N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
PubChem CID59626600
Molecular FormulaC40H40N4O2SSi
Molecular Weight668.94 g/mol
Exact Mass668.26
IUPAC NameN-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1N[Si](c1ccccc1)(c1ccccc1)c1ccccc1)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2
InChIInChI=1S/C40H40N4O2SSi/c1-40(2,3)43(4)39(45)38-41-36(35-22-15-25-47-35)37-32-27-33(34(46-5)26-28(32)23-24-44(37)38)42-48(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h6-22,25-27,42H,23-24H2,1-5H3
InChIKeyXWEWUQGZWDQXNE-UHFFFAOYSA-N
XLogP6.79
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.94
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (CID 59626600) is N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1N[Si](c1ccccc1)(c1ccccc1)c1ccccc1)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2.
What is the InChIKey of N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?
The InChIKey is XWEWUQGZWDQXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O2SSi/c1-40(2,3)43(4)39(45)38-41-36(35-22-15-25-47-35)37-32-27-33(34(46-5)26-28(32)23-24-44(37)38)42-48(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h6-22,25-27,42H,23-24H2,1-5H3.
What are the key properties of N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?
N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide has a molecular weight of 668.94 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-9-(triphenylsilylamino)-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 59626600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).