2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C36H49ClN2O6Si2 — CID 18753099

IUPAC2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)COc2cc(C#CCO)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIInChI=1S/C36H49ClN2O6Si2/c1-34(2,3)46(7,8)44-23-36(24-45-47(9,10)35(4,5)6)22-43-30-19-26(12-11-17-40)18-28-31(30)39(36)21-29(32(28)41)33(42)38-20-25-13-15-27(37)16-14-25/h13-16,18-19,21,40H,17,20,22-24H2,1-10H3,(H,38,42)
InChIKeyPZAFKDGHIBFTHB-UHFFFAOYSA-N
MW697.42 g/mol
LogP7.06
Rot. Bonds9

About 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 18753099) has the molecular formula C36H49ClN2O6Si2 and a molecular weight of 697.42 g/mol. Its IUPAC name is 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

Compound Name2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
PubChem CID18753099
Molecular FormulaC36H49ClN2O6Si2
Molecular Weight697.42 g/mol
Exact Mass696.28
IUPAC Name2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)COc2cc(C#CCO)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIInChI=1S/C36H49ClN2O6Si2/c1-34(2,3)46(7,8)44-23-36(24-45-47(9,10)35(4,5)6)22-43-30-19-26(12-11-17-40)18-28-31(30)39(36)21-29(32(28)41)33(42)38-20-25-13-15-27(37)16-14-25/h13-16,18-19,21,40H,17,20,22-24H2,1-10H3,(H,38,42)
InChIKeyPZAFKDGHIBFTHB-UHFFFAOYSA-N
XLogP7.06
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.42
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10159421
N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-2-phenyl-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 10227934
N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 18753144
N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide;N-[(4-chlorophenyl)methyl]-10-oxo-7-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 158438277
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 70106442
3-[3-[(4-chlorophenyl)methylcarbamoyl]-8-fluoro-4-oxo-1H-quinolin-6-yl]prop-2-ynyl formate
CID 18698488
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxamide
CID 10183521
N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 21360728
tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate
CID 142006217
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498719
N-[(4-chlorophenyl)methyl]-2,6-bis(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 46887489

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The IUPAC name of 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 18753099) is 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.
What is the SMILES notation for 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The canonical SMILES for 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is CC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)COc2cc(C#CCO)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23.
What is the InChIKey of 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The InChIKey is PZAFKDGHIBFTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49ClN2O6Si2/c1-34(2,3)46(7,8)44-23-36(24-45-47(9,10)35(4,5)6)22-43-30-19-26(12-11-17-40)18-28-31(30)39(36)21-29(32(28)41)33(42)38-20-25-13-15-27(37)16-14-25/h13-16,18-19,21,40H,17,20,22-24H2,1-10H3,(H,38,42).
What are the key properties of 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 697.42 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 18753099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).