(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

C21H36N6O2S — CID 77106087

IUPAC(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
SMILESCCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3nc(N)sc3C[C@H]2N(C)C1
InChIInChI=1S/C21H36N6O2S/c1-5-6-8-27(21(29)23-7-9-25(2)3)19(28)15-10-14-11-16-18(30-20(22)24-16)12-17(14)26(4)13-15/h14-15,17H,5-13H2,1-4H3,(H2,22,24)(H,23,29)/t14-,15-,17-/m1/s1
InChIKeyLYNFMYZCKAPULX-BFYDXBDKSA-N
MW436.63 g/mol
LogP1.66
Rot. Bonds7

About (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

(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 (PubChem CID 77106087) has the molecular formula C21H36N6O2S and a molecular weight of 436.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID77106087
Molecular FormulaC21H36N6O2S
Molecular Weight436.63 g/mol
Exact Mass436.26
IUPAC Name(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
SMILESCCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3nc(N)sc3C[C@H]2N(C)C1
InChIInChI=1S/C21H36N6O2S/c1-5-6-8-27(21(29)23-7-9-25(2)3)19(28)15-10-14-11-16-18(30-20(22)24-16)12-17(14)26(4)13-15/h14-15,17H,5-13H2,1-4H3,(H2,22,24)(H,23,29)/t14-,15-,17-/m1/s1
InChIKeyLYNFMYZCKAPULX-BFYDXBDKSA-N
XLogP1.66
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3nc(N)sc3C[C@H]2N(C)C1.
What is the InChIKey of (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?
The InChIKey is LYNFMYZCKAPULX-BFYDXBDKSA-N. The full InChI is InChI=1S/C21H36N6O2S/c1-5-6-8-27(21(29)23-7-9-25(2)3)19(28)15-10-14-11-16-18(30-20(22)24-16)12-17(14)26(4)13-15/h14-15,17H,5-13H2,1-4H3,(H2,22,24)(H,23,29)/t14-,15-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.63 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 77106087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).