3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide

C27H27N3O5S — CID 170419843

IUPAC3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Nc2ccc(C)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H27N3O5S/c1-15-13-20(18(4)29-22-12-11-16(2)28-23(22)27(32)30-36(5,33)34)26-21(14-15)24(31)17(3)25(35-26)19-9-7-6-8-10-19/h6-14,18,29H,1-5H3,(H,30,32)/t18-/m1/s1
InChIKeyPMJXSWBURHUIIT-GOSISDBHSA-N
MW505.60 g/mol
LogP4.64
Rot. Bonds6

About 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide

3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 170419843) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide
PubChem CID170419843
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Nc2ccc(C)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H27N3O5S/c1-15-13-20(18(4)29-22-12-11-16(2)28-23(22)27(32)30-36(5,33)34)26-21(14-15)24(31)17(3)25(35-26)19-9-7-6-8-10-19/h6-14,18,29H,1-5H3,(H,30,32)/t18-/m1/s1
InChIKeyPMJXSWBURHUIIT-GOSISDBHSA-N
XLogP4.64
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269012
3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide
CID 174170791
3-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carboxylic acid
CID 174163929
6-chloro-3-[1-(3-cyano-6-methyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169268780
[3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carbonyl]sulfamoylcarbamic acid
CID 170339320
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 174204491
8-[1-[[2-(1-amino-2-methoxybut-1-enyl)-6-methyl-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270427
6-chloro-3-[[(1R)-1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-phenylchromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 170419701
3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 174171485
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
CID 174210497

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide?
The IUPAC name of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide (CID 170419843) is 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide.
What is the SMILES notation for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide?
The canonical SMILES for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(C)nc2C(=O)NS(C)(=O)=O)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide?
The InChIKey is PMJXSWBURHUIIT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-15-13-20(18(4)29-22-12-11-16(2)28-23(22)27(32)30-36(5,33)34)26-21(14-15)24(31)17(3)25(35-26)19-9-7-6-8-10-19/h6-14,18,29H,1-5H3,(H,30,32)/t18-/m1/s1.
What are the key properties of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide?
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-6-methyl-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 170419843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).