N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide

C27H44N6O5S — CID 170631765

IUPACN-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide
SMILESCC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CN1CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.CS(N)(=O)=O
InChIInChI=1S/C13H16N4O2.C13H23NO.CH5NO2S/c1-17-3-2-12-10(7-17)4-9(13(19)16-12)5-11(6-14)15-8-18;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-5(2,3)4/h4,8,11H,2-3,5,7H2,1H3,(H,15,18)(H,16,19);9-10H,6-8H2,1-5H3;1H3,(H2,2,3,4)/t;9-,10?;/m.0./s1
InChIKeyOPWXGXJKMLALHH-KDDYDKPPSA-N
MW564.75 g/mol
LogP0.99
Rot. Bonds5

About N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide

N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide (PubChem CID 170631765) has the molecular formula C27H44N6O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide.

Molecular Properties

Compound NameN-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide
PubChem CID170631765
Molecular FormulaC27H44N6O5S
Molecular Weight564.75 g/mol
Exact Mass564.31
IUPAC NameN-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide
SMILESCC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CN1CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.CS(N)(=O)=O
InChIInChI=1S/C13H16N4O2.C13H23NO.CH5NO2S/c1-17-3-2-12-10(7-17)4-9(13(19)16-12)5-11(6-14)15-8-18;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-5(2,3)4/h4,8,11H,2-3,5,7H2,1H3,(H,15,18)(H,16,19);9-10H,6-8H2,1-5H3;1H3,(H2,2,3,4)/t;9-,10?;/m.0./s1
InChIKeyOPWXGXJKMLALHH-KDDYDKPPSA-N
XLogP0.99
TPSA169.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide?
The IUPAC name of N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide (CID 170631765) is N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide.
What is the SMILES notation for N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide?
The canonical SMILES for N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide is CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CN1CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.CS(N)(=O)=O.
What is the InChIKey of N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide?
The InChIKey is OPWXGXJKMLALHH-KDDYDKPPSA-N. The full InChI is InChI=1S/C13H16N4O2.C13H23NO.CH5NO2S/c1-17-3-2-12-10(7-17)4-9(13(19)16-12)5-11(6-14)15-8-18;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-5(2,3)4/h4,8,11H,2-3,5,7H2,1H3,(H,15,18)(H,16,19);9-10H,6-8H2,1-5H3;1H3,(H2,2,3,4)/t;9-,10?;/m.0./s1.
What are the key properties of N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide?
N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide has a molecular weight of 564.75 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide is sourced from PubChem (CID 170631765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).