4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide

C38H47N3O4Si — CID 59060804

IUPAC4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide
SMILESCC(C)(C)[Si](C)(C)O[C@H](COc1ccccc1)CN(Cc1ccccc1)C[C@H]1CCc2cc(-c3ccnc(C(N)=O)c3)ccc2O1
InChIInChI=1S/C38H47N3O4Si/c1-38(2,3)46(4,5)45-34(27-43-32-14-10-7-11-15-32)26-41(24-28-12-8-6-9-13-28)25-33-18-16-31-22-29(17-19-36(31)44-33)30-20-21-40-35(23-30)37(39)42/h6-15,17,19-23,33-34H,16,18,24-27H2,1-5H3,(H2,39,42)/t33-,34+/m1/s1
InChIKeyZBJOOIYNJLKKPK-NOCHOARKSA-N
MW637.90 g/mol
LogP7.51
Rot. Bonds13

About 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide

4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide (PubChem CID 59060804) has the molecular formula C38H47N3O4Si and a molecular weight of 637.90 g/mol. Its IUPAC name is 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide
PubChem CID59060804
Molecular FormulaC38H47N3O4Si
Molecular Weight637.90 g/mol
Exact Mass637.33
IUPAC Name4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide
SMILESCC(C)(C)[Si](C)(C)O[C@H](COc1ccccc1)CN(Cc1ccccc1)C[C@H]1CCc2cc(-c3ccnc(C(N)=O)c3)ccc2O1
InChIInChI=1S/C38H47N3O4Si/c1-38(2,3)46(4,5)45-34(27-43-32-14-10-7-11-15-32)26-41(24-28-12-8-6-9-13-28)25-33-18-16-31-22-29(17-19-36(31)44-33)30-20-21-40-35(23-30)37(39)42/h6-15,17,19-23,33-34H,16,18,24-27H2,1-5H3,(H2,39,42)/t33-,34+/m1/s1
InChIKeyZBJOOIYNJLKKPK-NOCHOARKSA-N
XLogP7.51
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.90
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide (CID 59060804) is 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide is CC(C)(C)[Si](C)(C)O[C@H](COc1ccccc1)CN(Cc1ccccc1)C[C@H]1CCc2cc(-c3ccnc(C(N)=O)c3)ccc2O1.
What is the InChIKey of 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide?
The InChIKey is ZBJOOIYNJLKKPK-NOCHOARKSA-N. The full InChI is InChI=1S/C38H47N3O4Si/c1-38(2,3)46(4,5)45-34(27-43-32-14-10-7-11-15-32)26-41(24-28-12-8-6-9-13-28)25-33-18-16-31-22-29(17-19-36(31)44-33)30-20-21-40-35(23-30)37(39)42/h6-15,17,19-23,33-34H,16,18,24-27H2,1-5H3,(H2,39,42)/t33-,34+/m1/s1.
What are the key properties of 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide?
4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide has a molecular weight of 637.90 g/mol, XLogP of 7.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 59060804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).