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

C23H38Cl2N6O2S — CID 86731030

IUPAC(4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride
SMILESCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(NC)c3C#N)C[C@H]2N(C)C1.Cl.Cl
InChIInChI=1S/C23H36N6O2S.2ClH/c1-6-8-29(23(31)26-7-9-27(3)4)22(30)16-10-15-11-17-18(13-24)21(25-2)32-20(17)12-19(15)28(5)14-16;;/h15-16,19,25H,6-12,14H2,1-5H3,(H,26,31);2*1H/t15-,16-,19-;;/m1../s1
InChIKeyHEGPKFJCAAKXRP-DPPQTHCYSA-N
MW533.57 g/mol
LogP3.05
Rot. Bonds7

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

(4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride (PubChem CID 86731030) has the molecular formula C23H38Cl2N6O2S and a molecular weight of 533.57 g/mol. Its IUPAC name is (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride
PubChem CID86731030
Molecular FormulaC23H38Cl2N6O2S
Molecular Weight533.57 g/mol
Exact Mass532.22
IUPAC Name(4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride
SMILESCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(NC)c3C#N)C[C@H]2N(C)C1.Cl.Cl
InChIInChI=1S/C23H36N6O2S.2ClH/c1-6-8-29(23(31)26-7-9-27(3)4)22(30)16-10-15-11-17-18(13-24)21(25-2)32-20(17)12-19(15)28(5)14-16;;/h15-16,19,25H,6-12,14H2,1-5H3,(H,26,31);2*1H/t15-,16-,19-;;/m1../s1
InChIKeyHEGPKFJCAAKXRP-DPPQTHCYSA-N
XLogP3.05
TPSA91.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride with MolForge

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Related Compounds

(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
CID 90362123
(4aR,7R,8aR)-2-amino-N-butyl-N-[2-(dimethylamino)ethylcarbamoyl]-5-methyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide
CID 77106087
(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
(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
[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
CID 143626225
(3R,4aR,11aR)-8-amino-N-ethyl-1-methyl-6-methylidene-N-(pyridin-3-ylmethylcarbamoyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide
CID 90296610
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(dimethylamino)acetamide
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N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 7091987
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
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3-amino-4-cyano-5-(3,4-dimethylpyrrolidin-1-yl)-N-propylthiophene-2-carboxamide
CID 103506708

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride?
The IUPAC name of (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride (CID 86731030) is (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride.
What is the SMILES notation for (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride?
The canonical SMILES for (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride is CCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(NC)c3C#N)C[C@H]2N(C)C1.Cl.Cl.
What is the InChIKey of (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride?
The InChIKey is HEGPKFJCAAKXRP-DPPQTHCYSA-N. The full InChI is InChI=1S/C23H36N6O2S.2ClH/c1-6-8-29(23(31)26-7-9-27(3)4)22(30)16-10-15-11-17-18(13-24)21(25-2)32-20(17)12-19(15)28(5)14-16;;/h15-16,19,25H,6-12,14H2,1-5H3,(H,26,31);2*1H/t15-,16-,19-;;/m1../s1.
What are the key properties of (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride?
(4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride has a molecular weight of 533.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-2-(methylamino)-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide;dihydrochloride is sourced from PubChem (CID 86731030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).