formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one

C31H56N6O5S — CID 170632503

IUPACformaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
SMILESC=O.CC(C(=O)N1C[C@@H](C)C(C)(C)C1)C(C)(C)C.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)C)C2.CS(N)(=O)=O
InChIInChI=1S/C15H22N4O.C14H27NO.CH5NO2S.CH2O/c1-10(2)19-5-4-14-12(9-19)6-11(15(20)18-14)7-13(8-16)17-3;1-10-8-15(9-14(10,6)7)12(16)11(2)13(3,4)5;1-5(2,3)4;1-2/h6,10,13,17H,4-5,7,9H2,1-3H3,(H,18,20);10-11H,8-9H2,1-7H3;1H3,(H2,2,3,4);1H2/t;10-,11?;;/m.1../s1
InChIKeyQHXLKEZMFHFNAS-LPIRWXDWSA-N
MW624.89 g/mol
LogP2.69
Rot. Bonds5

About formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one

formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one (PubChem CID 170632503) has the molecular formula C31H56N6O5S and a molecular weight of 624.89 g/mol. Its IUPAC name is formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Nameformaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
PubChem CID170632503
Molecular FormulaC31H56N6O5S
Molecular Weight624.89 g/mol
Exact Mass624.40
IUPAC Nameformaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
SMILESC=O.CC(C(=O)N1C[C@@H](C)C(C)(C)C1)C(C)(C)C.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)C)C2.CS(N)(=O)=O
InChIInChI=1S/C15H22N4O.C14H27NO.CH5NO2S.CH2O/c1-10(2)19-5-4-14-12(9-19)6-11(15(20)18-14)7-13(8-16)17-3;1-10-8-15(9-14(10,6)7)12(16)11(2)13(3,4)5;1-5(2,3)4;1-2/h6,10,13,17H,4-5,7,9H2,1-3H3,(H,18,20);10-11H,8-9H2,1-7H3;1H3,(H2,2,3,4);1H2/t;10-,11?;;/m.1../s1
InChIKeyQHXLKEZMFHFNAS-LPIRWXDWSA-N
XLogP2.69
TPSA169.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.89
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one (CID 170632503) is formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one is C=O.CC(C(=O)N1C[C@@H](C)C(C)(C)C1)C(C)(C)C.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)C)C2.CS(N)(=O)=O.
What is the InChIKey of formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The InChIKey is QHXLKEZMFHFNAS-LPIRWXDWSA-N. The full InChI is InChI=1S/C15H22N4O.C14H27NO.CH5NO2S.CH2O/c1-10(2)19-5-4-14-12(9-19)6-11(15(20)18-14)7-13(8-16)17-3;1-10-8-15(9-14(10,6)7)12(16)11(2)13(3,4)5;1-5(2,3)4;1-2/h6,10,13,17H,4-5,7,9H2,1-3H3,(H,18,20);10-11H,8-9H2,1-7H3;1H3,(H2,2,3,4);1H2/t;10-,11?;;/m.1../s1.
What are the key properties of formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one has a molecular weight of 624.89 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 170632503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).