tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

C34H48IN3O4Si — CID 90687753

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
SMILESCc1ccc(C)n1-c1ccc(C(CN(C[C@H]2CCc3cc(I)ccc3O2)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C34H48IN3O4Si/c1-23-11-12-24(2)38(23)31-18-14-26(20-36-31)30(42-43(9,10)34(6,7)8)22-37(32(39)41-33(3,4)5)21-28-16-13-25-19-27(35)15-17-29(25)40-28/h11-12,14-15,17-20,28,30H,13,16,21-22H2,1-10H3/t28-,30?/m1/s1
InChIKeyUXBYUYNIOANLAU-KFMIKNBQSA-N
MW717.77 g/mol
LogP8.79
Rot. Bonds8

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (PubChem CID 90687753) has the molecular formula C34H48IN3O4Si and a molecular weight of 717.77 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
PubChem CID90687753
Molecular FormulaC34H48IN3O4Si
Molecular Weight717.77 g/mol
Exact Mass717.25
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
SMILESCc1ccc(C)n1-c1ccc(C(CN(C[C@H]2CCc3cc(I)ccc3O2)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C34H48IN3O4Si/c1-23-11-12-24(2)38(23)31-18-14-26(20-36-31)30(42-43(9,10)34(6,7)8)22-37(32(39)41-33(3,4)5)21-28-16-13-25-19-27(35)15-17-29(25)40-28/h11-12,14-15,17-20,28,30H,13,16,21-22H2,1-10H3/t28-,30?/m1/s1
InChIKeyUXBYUYNIOANLAU-KFMIKNBQSA-N
XLogP8.79
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.77
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (CID 90687753) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is Cc1ccc(C)n1-c1ccc(C(CN(C[C@H]2CCc3cc(I)ccc3O2)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The InChIKey is UXBYUYNIOANLAU-KFMIKNBQSA-N. The full InChI is InChI=1S/C34H48IN3O4Si/c1-23-11-12-24(2)38(23)31-18-14-26(20-36-31)30(42-43(9,10)34(6,7)8)22-37(32(39)41-33(3,4)5)21-28-16-13-25-19-27(35)15-17-29(25)40-28/h11-12,14-15,17-20,28,30H,13,16,21-22H2,1-10H3/t28-,30?/m1/s1.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate has a molecular weight of 717.77 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is sourced from PubChem (CID 90687753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).