N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide

C24H31N3O3Si — CID 54023580

IUPACN-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2cccnc2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H31N3O3Si/c1-23(2,3)31(6,7)30-21-20(27-22(28)17-9-8-12-26-15-17)18-13-16(14-25)10-11-19(18)29-24(21,4)5/h8-13,15,20-21H,1-7H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyLAPMBWBKAGBGQS-LEWJYISDSA-N
MW437.62 g/mol
LogP4.99
Rot. Bonds4

About N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide

N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide (PubChem CID 54023580) has the molecular formula C24H31N3O3Si and a molecular weight of 437.62 g/mol. Its IUPAC name is N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
PubChem CID54023580
Molecular FormulaC24H31N3O3Si
Molecular Weight437.62 g/mol
Exact Mass437.21
IUPAC NameN-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2cccnc2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H31N3O3Si/c1-23(2,3)31(6,7)30-21-20(27-22(28)17-9-8-12-26-15-17)18-13-16(14-25)10-11-19(18)29-24(21,4)5/h8-13,15,20-21H,1-7H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyLAPMBWBKAGBGQS-LEWJYISDSA-N
XLogP4.99
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide (CID 54023580) is N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide is CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2cccnc2)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide?
The InChIKey is LAPMBWBKAGBGQS-LEWJYISDSA-N. The full InChI is InChI=1S/C24H31N3O3Si/c1-23(2,3)31(6,7)30-21-20(27-22(28)17-9-8-12-26-15-17)18-13-16(14-25)10-11-19(18)29-24(21,4)5/h8-13,15,20-21H,1-7H3,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide?
N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide has a molecular weight of 437.62 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54023580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).