1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate

C32H40N6O6Si — CID 91351944

IUPAC1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2nc(-c3nc4n(c3C)COCC[Si](C)(C)C3C=NC=CC(=C3)CNC4=O)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C32H40N6O6Si/c1-8-43-30(40)26-16-24-25(38(26)31(41)44-32(3,4)5)10-9-23(35-24)27-20(2)37-19-42-13-14-45(6,7)22-15-21(11-12-33-18-22)17-34-29(39)28(37)36-27/h9-12,15-16,18,22H,8,13-14,17,19H2,1-7H3,(H,34,39)
InChIKeyXHKMYKCHTBBRKY-UHFFFAOYSA-N
MW632.79 g/mol
LogP5.49
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate (PubChem CID 91351944) has the molecular formula C32H40N6O6Si and a molecular weight of 632.79 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
PubChem CID91351944
Molecular FormulaC32H40N6O6Si
Molecular Weight632.79 g/mol
Exact Mass632.28
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2nc(-c3nc4n(c3C)COCC[Si](C)(C)C3C=NC=CC(=C3)CNC4=O)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C32H40N6O6Si/c1-8-43-30(40)26-16-24-25(38(26)31(41)44-32(3,4)5)10-9-23(35-24)27-20(2)37-19-42-13-14-45(6,7)22-15-21(11-12-33-18-22)17-34-29(39)28(37)36-27/h9-12,15-16,18,22H,8,13-14,17,19H2,1-7H3,(H,34,39)
InChIKeyXHKMYKCHTBBRKY-UHFFFAOYSA-N
XLogP5.49
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate with MolForge

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Related Compounds

US8785489, ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-4-yl}-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 86766615
benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127045648
Ethyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-6-carboxylate
CID 145743815
2-(4-tert-Butoxycarbonylamino-1-methyl-1H-pyrrole-2-yl)-3H-imidazo[4,5-b]pyridine-5-carboxylic Acid Methyl Ester
CID 12097750
5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 58506113
1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
CID 58506115
ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58506232
1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
CID 66989741
5-[5-Methyl-2-[(pyridin-4-ylmethyl)-carbamoyl]-1-(2-trimethylsilanyl-ethoxymethyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid ethyl ester
CID 66990281
benzyl (3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 67619117
ethyl 3-(3-tert-butoxycarbonylamino-3-methyl-butyl)-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 69229632
ethyl 1-(3-tert-butoxycarbonylamino-3-methyl-butyl)-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 69230722

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate (CID 91351944) is 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate is CCOC(=O)c1cc2nc(-c3nc4n(c3C)COCC[Si](C)(C)C3C=NC=CC(=C3)CNC4=O)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?
The InChIKey is XHKMYKCHTBBRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6Si/c1-8-43-30(40)26-16-24-25(38(26)31(41)44-32(3,4)5)10-9-23(35-24)27-20(2)37-19-42-13-14-45(6,7)22-15-21(11-12-33-18-22)17-34-29(39)28(37)36-27/h9-12,15-16,18,22H,8,13-14,17,19H2,1-7H3,(H,34,39).
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate has a molecular weight of 632.79 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-(8,14,14-trimethyl-4-oxo-11-oxa-3,6,9,17-tetraza-14-silatricyclo[13.4.1.05,9]icosa-1(20),5,7,16,18-pentaen-7-yl)pyrrolo[3,2-b]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 91351944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).