tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

C35H47N7O4Si — CID 20815768

IUPACtert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCc2cc(-c3ccc(-c4nn[nH]n4)cc3)ccc2O1)CC(O[Si](C)(C)C(C)(C)C)c1ccc(N)nc1
InChIInChI=1S/C35H47N7O4Si/c1-34(2,3)45-33(43)42(22-30(27-15-18-31(36)37-20-27)46-47(7,8)35(4,5)6)21-28-16-13-26-19-25(14-17-29(26)44-28)23-9-11-24(12-10-23)32-38-40-41-39-32/h9-12,14-15,17-20,28,30H,13,16,21-22H2,1-8H3,(H2,36,37)(H,38,39,40,41)
InChIKeyLLLNOMRMSMANPX-UHFFFAOYSA-N
MW657.89 g/mol
LogP7.20
Rot. Bonds9

About tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (PubChem CID 20815768) has the molecular formula C35H47N7O4Si and a molecular weight of 657.89 g/mol. Its IUPAC name is tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
PubChem CID20815768
Molecular FormulaC35H47N7O4Si
Molecular Weight657.89 g/mol
Exact Mass657.35
IUPAC Nametert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCc2cc(-c3ccc(-c4nn[nH]n4)cc3)ccc2O1)CC(O[Si](C)(C)C(C)(C)C)c1ccc(N)nc1
InChIInChI=1S/C35H47N7O4Si/c1-34(2,3)45-33(43)42(22-30(27-15-18-31(36)37-20-27)46-47(7,8)35(4,5)6)21-28-16-13-26-19-25(14-17-29(26)44-28)23-9-11-24(12-10-23)32-38-40-41-39-32/h9-12,14-15,17-20,28,30H,13,16,21-22H2,1-8H3,(H2,36,37)(H,38,39,40,41)
InChIKeyLLLNOMRMSMANPX-UHFFFAOYSA-N
XLogP7.20
TPSA141.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (CID 20815768) is tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(CC1CCc2cc(-c3ccc(-c4nn[nH]n4)cc3)ccc2O1)CC(O[Si](C)(C)C(C)(C)C)c1ccc(N)nc1.
What is the InChIKey of tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The InChIKey is LLLNOMRMSMANPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O4Si/c1-34(2,3)45-33(43)42(22-30(27-15-18-31(36)37-20-27)46-47(7,8)35(4,5)6)21-28-16-13-26-19-25(14-17-29(26)44-28)23-9-11-24(12-10-23)32-38-40-41-39-32/h9-12,14-15,17-20,28,30H,13,16,21-22H2,1-8H3,(H2,36,37)(H,38,39,40,41).
What are the key properties of tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate has a molecular weight of 657.89 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is sourced from PubChem (CID 20815768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).