acetylene;3,3-dimethyl-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

C32H56N6O5S — CID 170631886

IUPACacetylene;3,3-dimethyl-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
SMILESC#C.C=O.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)C)C2.CS(N)(=O)=O.C[C@@H]1CN(C(=O)CC(C)(C)C)CC1(C)C
InChIInChI=1S/C15H22N4O.C13H25NO.C2H2.CH5NO2S.CH2O/c1-10(2)19-5-4-14-12(9-19)6-11(15(20)18-14)7-13(8-16)17-3;1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-2;1-5(2,3)4;1-2/h6,10,13,17H,4-5,7,9H2,1-3H3,(H,18,20);10H,7-9H2,1-6H3;1-2H;1H3,(H2,2,3,4);1H2/t;10-;;;/m.1.../s1
InChIKeyMIVVKDOJUAXKPZ-FFZCDNNQSA-N
MW636.90 g/mol
LogP2.69
Rot. Bonds5

About acetylene;3,3-dimethyl-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

acetylene;3,3-dimethyl-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 (PubChem CID 170631886) has the molecular formula C32H56N6O5S and a molecular weight of 636.90 g/mol. Its IUPAC name is acetylene;3,3-dimethyl-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.

Molecular Properties

Compound Nameacetylene;3,3-dimethyl-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
PubChem CID170631886
Molecular FormulaC32H56N6O5S
Molecular Weight636.90 g/mol
Exact Mass636.40
IUPAC Nameacetylene;3,3-dimethyl-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
SMILESC#C.C=O.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)C)C2.CS(N)(=O)=O.C[C@@H]1CN(C(=O)CC(C)(C)C)CC1(C)C
InChIInChI=1S/C15H22N4O.C13H25NO.C2H2.CH5NO2S.CH2O/c1-10(2)19-5-4-14-12(9-19)6-11(15(20)18-14)7-13(8-16)17-3;1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-2;1-5(2,3)4;1-2/h6,10,13,17H,4-5,7,9H2,1-3H3,(H,18,20);10H,7-9H2,1-6H3;1-2H;1H3,(H2,2,3,4);1H2/t;10-;;;/m.1.../s1
InChIKeyMIVVKDOJUAXKPZ-FFZCDNNQSA-N
XLogP2.69
TPSA169.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.90
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;3,3-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;3,3-dimethyl-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?
The IUPAC name of acetylene;3,3-dimethyl-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 (CID 170631886) is acetylene;3,3-dimethyl-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.
What is the SMILES notation for acetylene;3,3-dimethyl-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?
The canonical SMILES for acetylene;3,3-dimethyl-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 is C#C.C=O.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)C)C2.CS(N)(=O)=O.C[C@@H]1CN(C(=O)CC(C)(C)C)CC1(C)C.
What is the InChIKey of acetylene;3,3-dimethyl-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?
The InChIKey is MIVVKDOJUAXKPZ-FFZCDNNQSA-N. The full InChI is InChI=1S/C15H22N4O.C13H25NO.C2H2.CH5NO2S.CH2O/c1-10(2)19-5-4-14-12(9-19)6-11(15(20)18-14)7-13(8-16)17-3;1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-2;1-5(2,3)4;1-2/h6,10,13,17H,4-5,7,9H2,1-3H3,(H,18,20);10H,7-9H2,1-6H3;1-2H;1H3,(H2,2,3,4);1H2/t;10-;;;/m.1.../s1.
What are the key properties of acetylene;3,3-dimethyl-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?
acetylene;3,3-dimethyl-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 has a molecular weight of 636.90 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 acetylene;3,3-dimethyl-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 is sourced from PubChem (CID 170631886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).