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

C22H37FN6O2S — CID 88931277

IUPAC(4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
SMILESCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3N)C[C@H]2N(CCF)C1
InChIInChI=1S/C22H37FN6O2S/c1-4-7-29(22(31)26-6-9-27(2)3)21(30)15-10-14-11-16-18(32-20(25)19(16)24)12-17(14)28(13-15)8-5-23/h14-15,17H,4-13,24-25H2,1-3H3,(H,26,31)/t14-,15-,17-/m1/s1
InChIKeyDJGJZRINLNPKSA-BFYDXBDKSA-N
MW468.64 g/mol
LogP1.80
Rot. Bonds8

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

(4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide (PubChem CID 88931277) has the molecular formula C22H37FN6O2S and a molecular weight of 468.64 g/mol. Its IUPAC name is (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide.

Molecular Properties

Compound Name(4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
PubChem CID88931277
Molecular FormulaC22H37FN6O2S
Molecular Weight468.64 g/mol
Exact Mass468.27
IUPAC Name(4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
SMILESCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3N)C[C@H]2N(CCF)C1
InChIInChI=1S/C22H37FN6O2S/c1-4-7-29(22(31)26-6-9-27(2)3)21(30)15-10-14-11-16-18(32-20(25)19(16)24)12-17(14)28(13-15)8-5-23/h14-15,17H,4-13,24-25H2,1-3H3,(H,26,31)/t14-,15-,17-/m1/s1
InChIKeyDJGJZRINLNPKSA-BFYDXBDKSA-N
XLogP1.80
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-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)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The IUPAC name of (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide (CID 88931277) is (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide.
What is the SMILES notation for (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The canonical SMILES for (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide is CCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3N)C[C@H]2N(CCF)C1.
What is the InChIKey of (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The InChIKey is DJGJZRINLNPKSA-BFYDXBDKSA-N. The full InChI is InChI=1S/C22H37FN6O2S/c1-4-7-29(22(31)26-6-9-27(2)3)21(30)15-10-14-11-16-18(32-20(25)19(16)24)12-17(14)28(13-15)8-5-23/h14-15,17H,4-13,24-25H2,1-3H3,(H,26,31)/t14-,15-,17-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
(4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2,3-diamino-N-[2-(dimethylamino)ethylcarbamoyl]-8-(2-fluoroethyl)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide is sourced from PubChem (CID 88931277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).