N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide

C29H40N2O3Si — CID 157466619

IUPACN-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide
SMILESCCC(=O)c1cc(C(=O)NC2[C@H]3CC(O[Si](C)(C)C(C)(C)C)C[C@@H]23)cc([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C29H40N2O3Si/c1-8-26(32)25-15-20(14-24(30-25)18(2)19-12-10-9-11-13-19)28(33)31-27-22-16-21(17-23(22)27)34-35(6,7)29(3,4)5/h9-15,18,21-23,27H,8,16-17H2,1-7H3,(H,31,33)/t18-,21?,22-,23+,27?/m0/s1
InChIKeyBUOCAKJZLQVPJV-CWGQZLMXSA-N
MW492.74 g/mol
LogP6.35
Rot. Bonds8

About N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide

N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide (PubChem CID 157466619) has the molecular formula C29H40N2O3Si and a molecular weight of 492.74 g/mol. Its IUPAC name is N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide
PubChem CID157466619
Molecular FormulaC29H40N2O3Si
Molecular Weight492.74 g/mol
Exact Mass492.28
IUPAC NameN-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide
SMILESCCC(=O)c1cc(C(=O)NC2[C@H]3CC(O[Si](C)(C)C(C)(C)C)C[C@@H]23)cc([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C29H40N2O3Si/c1-8-26(32)25-15-20(14-24(30-25)18(2)19-12-10-9-11-13-19)28(33)31-27-22-16-21(17-23(22)27)34-35(6,7)29(3,4)5/h9-15,18,21-23,27H,8,16-17H2,1-7H3,(H,31,33)/t18-,21?,22-,23+,27?/m0/s1
InChIKeyBUOCAKJZLQVPJV-CWGQZLMXSA-N
XLogP6.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide?
The IUPAC name of N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide (CID 157466619) is N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide?
The canonical SMILES for N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide is CCC(=O)c1cc(C(=O)NC2[C@H]3CC(O[Si](C)(C)C(C)(C)C)C[C@@H]23)cc([C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide?
The InChIKey is BUOCAKJZLQVPJV-CWGQZLMXSA-N. The full InChI is InChI=1S/C29H40N2O3Si/c1-8-26(32)25-15-20(14-24(30-25)18(2)19-12-10-9-11-13-19)28(33)31-27-22-16-21(17-23(22)27)34-35(6,7)29(3,4)5/h9-15,18,21-23,27H,8,16-17H2,1-7H3,(H,31,33)/t18-,21?,22-,23+,27?/m0/s1.
What are the key properties of N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide?
N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide has a molecular weight of 492.74 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]-2-[(1S)-1-phenylethyl]-6-propanoylpyridine-4-carboxamide is sourced from PubChem (CID 157466619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).