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

C29H31N3O6S — CID 174171935

IUPAC3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-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)O)c3)c(C)c(=O)c2c1
InChIInChI=1S/C29H31N3O6S/c1-16-13-21(18(3)31-23-11-8-12-30-24(23)28(34)32-39(6,36)37)27-22(14-16)25(33)17(2)26(38-27)19-9-7-10-20(15-19)29(4,5)35/h7-15,18,31,35H,1-6H3,(H,32,34)/t18-/m1/s1
InChIKeyDRIRMNFKUIUEMW-GOSISDBHSA-N
MW549.65 g/mol
LogP4.56
Rot. Bonds7

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

3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 174171935) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
PubChem CID174171935
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Name3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-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)O)c3)c(C)c(=O)c2c1
InChIInChI=1S/C29H31N3O6S/c1-16-13-21(18(3)31-23-11-8-12-30-24(23)28(34)32-39(6,36)37)27-22(14-16)25(33)17(2)26(38-27)19-9-7-10-20(15-19)29(4,5)35/h7-15,18,31,35H,1-6H3,(H,32,34)/t18-/m1/s1
InChIKeyDRIRMNFKUIUEMW-GOSISDBHSA-N
XLogP4.56
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The IUPAC name of 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 174171935) is 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.
What is the SMILES notation for 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The canonical SMILES for 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-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)O)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The InChIKey is DRIRMNFKUIUEMW-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-16-13-21(18(3)31-23-11-8-12-30-24(23)28(34)32-39(6,36)37)27-22(14-16)25(33)17(2)26(38-27)19-9-7-10-20(15-19)29(4,5)35/h7-15,18,31,35H,1-6H3,(H,32,34)/t18-/m1/s1.
What are the key properties of 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[2-[3-(2-hydroxypropan-2-yl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 174171935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).