(4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide

C23H36N6O2S — CID 66546234

IUPAC(4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
SMILESCCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3C#N)C[C@H]2N(CC)C1
InChIInChI=1S/C23H36N6O2S/c1-5-26-23(31)29(9-7-8-27(3)4)22(30)16-10-15-11-17-18(13-24)21(25)32-20(17)12-19(15)28(6-2)14-16/h15-16,19H,5-12,14,25H2,1-4H3,(H,26,31)/t15-,16-,19-/m1/s1
InChIKeyAEASDLAEYIHJRZ-GPMSIDNRSA-N
MW460.65 g/mol
LogP2.14
Rot. Bonds7

About (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide

(4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide (PubChem CID 66546234) has the molecular formula C23H36N6O2S and a molecular weight of 460.65 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
PubChem CID66546234
Molecular FormulaC23H36N6O2S
Molecular Weight460.65 g/mol
Exact Mass460.26
IUPAC Name(4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
SMILESCCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3C#N)C[C@H]2N(CC)C1
InChIInChI=1S/C23H36N6O2S/c1-5-26-23(31)29(9-7-8-27(3)4)22(30)16-10-15-11-17-18(13-24)21(25)32-20(17)12-19(15)28(6-2)14-16/h15-16,19H,5-12,14,25H2,1-4H3,(H,26,31)/t15-,16-,19-/m1/s1
InChIKeyAEASDLAEYIHJRZ-GPMSIDNRSA-N
XLogP2.14
TPSA105.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide 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 (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The IUPAC name of (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide (CID 66546234) is (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide.
What is the SMILES notation for (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The canonical SMILES for (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide is CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3C#N)C[C@H]2N(CC)C1.
What is the InChIKey of (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The InChIKey is AEASDLAEYIHJRZ-GPMSIDNRSA-N. The full InChI is InChI=1S/C23H36N6O2S/c1-5-26-23(31)29(9-7-8-27(3)4)22(30)16-10-15-11-17-18(13-24)21(25)32-20(17)12-19(15)28(6-2)14-16/h15-16,19H,5-12,14,25H2,1-4H3,(H,26,31)/t15-,16-,19-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
(4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide has a molecular weight of 460.65 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide is sourced from PubChem (CID 66546234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).