tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate

C32H44N6O4Si — CID 58382389

IUPACtert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CCCNC(=O)OC(C)(C)C)n43)n1COCC[Si](C)(C)C)cn2C
InChIInChI=1S/C32H44N6O4Si/c1-32(2,3)42-31(39)33-13-9-10-29-34-18-22-19-35-30-28(38(22)29)17-27(37(30)21-41-14-15-43(6,7)8)25-20-36(4)26-12-11-23(40-5)16-24(25)26/h11-12,16-20H,9-10,13-15,21H2,1-8H3,(H,33,39)
InChIKeySODQHRKGHKHAPO-UHFFFAOYSA-N
MW604.83 g/mol
LogP6.62
Rot. Bonds11

About tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate

tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate (PubChem CID 58382389) has the molecular formula C32H44N6O4Si and a molecular weight of 604.83 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate
PubChem CID58382389
Molecular FormulaC32H44N6O4Si
Molecular Weight604.83 g/mol
Exact Mass604.32
IUPAC Nametert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CCCNC(=O)OC(C)(C)C)n43)n1COCC[Si](C)(C)C)cn2C
InChIInChI=1S/C32H44N6O4Si/c1-32(2,3)42-31(39)33-13-9-10-29-34-18-22-19-35-30-28(38(22)29)17-27(37(30)21-41-14-15-43(6,7)8)25-20-36(4)26-12-11-23(40-5)16-24(25)26/h11-12,16-20H,9-10,13-15,21H2,1-8H3,(H,33,39)
InChIKeySODQHRKGHKHAPO-UHFFFAOYSA-N
XLogP6.62
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate with MolForge

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Related Compounds

[(1S,3R)-3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid
CID 67361652
4-[tert-butyl(dimethyl)silyl]oxy-N-[[6-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]butanamide;4-[tert-butyl(dimethyl)silyl]oxy-N-[[6-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]butanethioamide
CID 160634780
tert-butyl N-[2-[5-methoxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]ethyl]carbamate
CID 168946645
tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
CID 87370368
tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 160949118
N-tert-butyl-2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279513
4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58009972
tert-butyl N-[(1S)-1-[5-[6-[5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]carbamate
CID 46917856
azane;trimethyl-[2-[[4-(4-methylphenyl)-12-pyrrolidin-1-yl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane
CID 67362929
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate
CID 163251197
tert-butyl 3-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]benzoate
CID 58382442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate (CID 58382389) is tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate is COc1ccc2c(c1)c(-c1cc3c(ncc4cnc(CCCNC(=O)OC(C)(C)C)n43)n1COCC[Si](C)(C)C)cn2C.
What is the InChIKey of tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate?
The InChIKey is SODQHRKGHKHAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4Si/c1-32(2,3)42-31(39)33-13-9-10-29-34-18-22-19-35-30-28(38(22)29)17-27(37(30)21-41-14-15-43(6,7)8)25-20-36(4)26-12-11-23(40-5)16-24(25)26/h11-12,16-20H,9-10,13-15,21H2,1-8H3,(H,33,39).
What are the key properties of tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate?
tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate has a molecular weight of 604.83 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]propyl]carbamate is sourced from PubChem (CID 58382389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).