N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide

C23H29N5O4Si — CID 15375546

IUPACN-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2O[C@@H]1[C@H](O)c1nc3c(NC(=O)c4ccccc4)ncnc3n12
InChIInChI=1S/C23H29N5O4Si/c1-23(2,3)33(4,5)32-14-11-15-28-20-16(26-21(28)17(29)18(14)31-15)19(24-12-25-20)27-22(30)13-9-7-6-8-10-13/h6-10,12,14-15,17-18,29H,11H2,1-5H3,(H,24,25,27,30)/t14-,15+,17-,18-/m0/s1
InChIKeyDFDGDTYAHOKPQZ-MVJTYMMSSA-N
MW467.60 g/mol
LogP3.80
Rot. Bonds4

About N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide

N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide (PubChem CID 15375546) has the molecular formula C23H29N5O4Si and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide
PubChem CID15375546
Molecular FormulaC23H29N5O4Si
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC NameN-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2O[C@@H]1[C@H](O)c1nc3c(NC(=O)c4ccccc4)ncnc3n12
InChIInChI=1S/C23H29N5O4Si/c1-23(2,3)33(4,5)32-14-11-15-28-20-16(26-21(28)17(29)18(14)31-15)19(24-12-25-20)27-22(30)13-9-7-6-8-10-13/h6-10,12,14-15,17-18,29H,11H2,1-5H3,(H,24,25,27,30)/t14-,15+,17-,18-/m0/s1
InChIKeyDFDGDTYAHOKPQZ-MVJTYMMSSA-N
XLogP3.80
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide with MolForge

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Related Compounds

N-[(1R,12S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-oxo-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide
CID 10718998
N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide
CID 176808499
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methanolate;tributylstannanylium
CID 11657816
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 77234462
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide
CID 175677736
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
CID 14656958
N-[9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-bromopurin-6-yl]benzamide
CID 15509541
N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide
CID 176808439

Frequently Asked Questions

What is the IUPAC name of N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide?
The IUPAC name of N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide (CID 15375546) is N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide.
What is the SMILES notation for N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide?
The canonical SMILES for N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2O[C@@H]1[C@H](O)c1nc3c(NC(=O)c4ccccc4)ncnc3n12.
What is the InChIKey of N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide?
The InChIKey is DFDGDTYAHOKPQZ-MVJTYMMSSA-N. The full InChI is InChI=1S/C23H29N5O4Si/c1-23(2,3)33(4,5)32-14-11-15-28-20-16(26-21(28)17(29)18(14)31-15)19(24-12-25-20)27-22(30)13-9-7-6-8-10-13/h6-10,12,14-15,17-18,29H,11H2,1-5H3,(H,24,25,27,30)/t14-,15+,17-,18-/m0/s1.
What are the key properties of N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide?
N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide has a molecular weight of 467.60 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,11R,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide is sourced from PubChem (CID 15375546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).