3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane

C48H49N5O9S2 — CID 160959958

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane
SMILESC.Cc1cc(C)c(CCC(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H22N2O4S.C15H11NO4S.C8H12N2O.CH4/c1-16-14-17(2)25-24(28)19(16)12-13-23(27)21-15-26(22-11-7-6-10-20(21)22)31(29,30)18-8-4-3-5-9-18;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;1-5-3-6(2)10-8(11)7(5)4-9;/h3-11,14-15H,12-13H2,1-2H3,(H,25,28);1-10H,(H,17,18);3H,4,9H2,1-2H3,(H,10,11);1H4
InChIKeySWWPQUQDGSRCMU-UHFFFAOYSA-N
MW904.08 g/mol
LogP7.66
Rot. Bonds10

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane (PubChem CID 160959958) has the molecular formula C48H49N5O9S2 and a molecular weight of 904.08 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane
PubChem CID160959958
Molecular FormulaC48H49N5O9S2
Molecular Weight904.08 g/mol
Exact Mass903.30
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane
SMILESC.Cc1cc(C)c(CCC(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H22N2O4S.C15H11NO4S.C8H12N2O.CH4/c1-16-14-17(2)25-24(28)19(16)12-13-23(27)21-15-26(22-11-7-6-10-20(21)22)31(29,30)18-8-4-3-5-9-18;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;1-5-3-6(2)10-8(11)7(5)4-9;/h3-11,14-15H,12-13H2,1-2H3,(H,25,28);1-10H,(H,17,18);3H,4,9H2,1-2H3,(H,10,11);1H4
InChIKeySWWPQUQDGSRCMU-UHFFFAOYSA-N
XLogP7.66
TPSA224.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.08
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane (CID 160959958) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane is C.Cc1cc(C)c(CCC(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane?
The InChIKey is SWWPQUQDGSRCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S.C15H11NO4S.C8H12N2O.CH4/c1-16-14-17(2)25-24(28)19(16)12-13-23(27)21-15-26(22-11-7-6-10-20(21)22)31(29,30)18-8-4-3-5-9-18;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;1-5-3-6(2)10-8(11)7(5)4-9;/h3-11,14-15H,12-13H2,1-2H3,(H,25,28);1-10H,(H,17,18);3H,4,9H2,1-2H3,(H,10,11);1H4.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane has a molecular weight of 904.08 g/mol, XLogP of 7.66, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-(benzenesulfonyl)indole-3-carboxylic acid;3-[3-[1-(benzenesulfonyl)indol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;methane is sourced from PubChem (CID 160959958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).