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

C29H47N5O5S — CID 170632393

IUPACN-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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.CC1(C)CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.CS(N)(=O)=O
InChIInChI=1S/C15H19N3O2.C13H23NO.CH5NO2S/c1-15(2)4-3-13-11(7-15)5-10(14(20)18-13)6-12(8-16)17-9-19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-5(2,3)4/h5,9,12H,3-4,6-7H2,1-2H3,(H,17,19)(H,18,20);9-10H,6-8H2,1-5H3;1H3,(H2,2,3,4)/t;9-,10?;/m.0./s1
InChIKeyOLSFROCIMCLKES-KDDYDKPPSA-N
MW577.79 g/mol
LogP2.51
Rot. Bonds5

About N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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 170632393) has the molecular formula C29H47N5O5S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide
PubChem CID170632393
Molecular FormulaC29H47N5O5S
Molecular Weight577.79 g/mol
Exact Mass577.33
IUPAC NameN-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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.CC1(C)CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.CS(N)(=O)=O
InChIInChI=1S/C15H19N3O2.C13H23NO.CH5NO2S/c1-15(2)4-3-13-11(7-15)5-10(14(20)18-13)6-12(8-16)17-9-19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-5(2,3)4/h5,9,12H,3-4,6-7H2,1-2H3,(H,17,19)(H,18,20);9-10H,6-8H2,1-5H3;1H3,(H2,2,3,4)/t;9-,10?;/m.0./s1
InChIKeyOLSFROCIMCLKES-KDDYDKPPSA-N
XLogP2.51
TPSA166.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.79
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;methanesulfonamide (CID 170632393) is N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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.CC1(C)CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.CS(N)(=O)=O.
What is the InChIKey of N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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 OLSFROCIMCLKES-KDDYDKPPSA-N. The full InChI is InChI=1S/C15H19N3O2.C13H23NO.CH5NO2S/c1-15(2)4-3-13-11(7-15)5-10(14(20)18-13)6-12(8-16)17-9-19;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-5(2,3)4/h5,9,12H,3-4,6-7H2,1-2H3,(H,17,19)(H,18,20);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-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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 577.79 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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 170632393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).