3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C30H33N3O5S — CID 174171051

IUPAC3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)NS(C)(=O)=O)c2oc(-c3cccc(C(C)(C)C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C30H33N3O5S/c1-17-14-22(19(3)32-24-12-9-13-31-25(24)29(35)33-39(7,36)37)28-23(15-17)26(34)18(2)27(38-28)20-10-8-11-21(16-20)30(4,5)6/h8-16,19,32H,1-7H3,(H,33,35)/t19-/m1/s1
InChIKeyVJISAQIOGXZMBE-LJQANCHMSA-N
MW547.68 g/mol
LogP5.63
Rot. Bonds6

About 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 174171051) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
PubChem CID174171051
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Name3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)NS(C)(=O)=O)c2oc(-c3cccc(C(C)(C)C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C30H33N3O5S/c1-17-14-22(19(3)32-24-12-9-13-31-25(24)29(35)33-39(7,36)37)28-23(15-17)26(34)18(2)27(38-28)20-10-8-11-21(16-20)30(4,5)6/h8-16,19,32H,1-7H3,(H,33,35)/t19-/m1/s1
InChIKeyVJISAQIOGXZMBE-LJQANCHMSA-N
XLogP5.63
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The IUPAC name of 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 174171051) is 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.
What is the SMILES notation for 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The canonical SMILES for 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2cccnc2C(=O)NS(C)(=O)=O)c2oc(-c3cccc(C(C)(C)C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The InChIKey is VJISAQIOGXZMBE-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-17-14-22(19(3)32-24-12-9-13-31-25(24)29(35)33-39(7,36)37)28-23(15-17)26(34)18(2)27(38-28)20-10-8-11-21(16-20)30(4,5)6/h8-16,19,32H,1-7H3,(H,33,35)/t19-/m1/s1.
What are the key properties of 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 174171051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).