N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide

C22H38N4O3 — CID 74578780

IUPACN-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide
SMILESCCNC(=O)NC1CCC2(C)CCC(C(C)C(=O)N(C)CCC#N)C(O)C2C1C
InChIInChI=1S/C22H38N4O3/c1-6-24-21(29)25-17-9-11-22(4)10-8-16(19(27)18(22)15(17)3)14(2)20(28)26(5)13-7-12-23/h14-19,27H,6-11,13H2,1-5H3,(H2,24,25,29)
InChIKeyJTGOFPKLZCALSU-UHFFFAOYSA-N
MW406.57 g/mol
LogP2.51
Rot. Bonds6

About N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide

N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide (PubChem CID 74578780) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide
PubChem CID74578780
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC NameN-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide
SMILESCCNC(=O)NC1CCC2(C)CCC(C(C)C(=O)N(C)CCC#N)C(O)C2C1C
InChIInChI=1S/C22H38N4O3/c1-6-24-21(29)25-17-9-11-22(4)10-8-16(19(27)18(22)15(17)3)14(2)20(28)26(5)13-7-12-23/h14-19,27H,6-11,13H2,1-5H3,(H2,24,25,29)
InChIKeyJTGOFPKLZCALSU-UHFFFAOYSA-N
XLogP2.51
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide 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-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide (CID 74578780) is N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide is CCNC(=O)NC1CCC2(C)CCC(C(C)C(=O)N(C)CCC#N)C(O)C2C1C.
What is the InChIKey of N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide?
The InChIKey is JTGOFPKLZCALSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-6-24-21(29)25-17-9-11-22(4)10-8-16(19(27)18(22)15(17)3)14(2)20(28)26(5)13-7-12-23/h14-19,27H,6-11,13H2,1-5H3,(H2,24,25,29).
What are the key properties of N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide?
N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide has a molecular weight of 406.57 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-methylpropanamide is sourced from PubChem (CID 74578780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).