(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C21H25N5OS — CID 70485270

IUPAC(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCCN1CC(C(=O)Nc2nnc(C)s2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C21H25N5OS/c1-3-7-26-11-14(20(27)23-21-25-24-12(2)28-21)8-16-15-5-4-6-17-19(15)13(10-22-17)9-18(16)26/h4-6,10,14,16,18,22H,3,7-9,11H2,1-2H3,(H,23,25,27)/t14?,16-,18-/m1/s1
InChIKeyIECXZNXJIYEIED-NBSGVIAVSA-N
MW395.53 g/mol
LogP3.71
Rot. Bonds4

About (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 70485270) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID70485270
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCCN1CC(C(=O)Nc2nnc(C)s2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C21H25N5OS/c1-3-7-26-11-14(20(27)23-21-25-24-12(2)28-21)8-16-15-5-4-6-17-19(15)13(10-22-17)9-18(16)26/h4-6,10,14,16,18,22H,3,7-9,11H2,1-2H3,(H,23,25,27)/t14?,16-,18-/m1/s1
InChIKeyIECXZNXJIYEIED-NBSGVIAVSA-N
XLogP3.71
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 70485270) is (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCCN1CC(C(=O)Nc2nnc(C)s2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is IECXZNXJIYEIED-NBSGVIAVSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-3-7-26-11-14(20(27)23-21-25-24-12(2)28-21)8-16-15-5-4-6-17-19(15)13(10-22-17)9-18(16)26/h4-6,10,14,16,18,22H,3,7-9,11H2,1-2H3,(H,23,25,27)/t14?,16-,18-/m1/s1.
What are the key properties of (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 70485270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).