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

C21H23N5OS — CID 70485446

IUPAC(6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
SMILESC=CCN1CCCC2c3cccc4[nH]c(C(=O)Nc5nnc(C)s5)c(c34)C[C@H]21
InChIInChI=1S/C21H23N5OS/c1-3-9-26-10-5-7-13-14-6-4-8-16-18(14)15(11-17(13)26)19(22-16)20(27)23-21-25-24-12(2)28-21/h3-4,6,8,13,17,22H,1,5,7,9-11H2,2H3,(H,23,25,27)/t13?,17-/m1/s1
InChIKeyKCZTYTRSWPGGHU-LRHAYUFXSA-N
MW393.52 g/mol
LogP3.87
Rot. Bonds4

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

(6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide (PubChem CID 70485446) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide.

Molecular Properties

Compound Name(6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
PubChem CID70485446
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
SMILESC=CCN1CCCC2c3cccc4[nH]c(C(=O)Nc5nnc(C)s5)c(c34)C[C@H]21
InChIInChI=1S/C21H23N5OS/c1-3-9-26-10-5-7-13-14-6-4-8-16-18(14)15(11-17(13)26)19(22-16)20(27)23-21-25-24-12(2)28-21/h3-4,6,8,13,17,22H,1,5,7,9-11H2,2H3,(H,23,25,27)/t13?,17-/m1/s1
InChIKeyKCZTYTRSWPGGHU-LRHAYUFXSA-N
XLogP3.87
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide?
The IUPAC name of (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide (CID 70485446) is (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide.
What is the SMILES notation for (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide?
The canonical SMILES for (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide is C=CCN1CCCC2c3cccc4[nH]c(C(=O)Nc5nnc(C)s5)c(c34)C[C@H]21.
What is the InChIKey of (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide?
The InChIKey is KCZTYTRSWPGGHU-LRHAYUFXSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-3-9-26-10-5-7-13-14-6-4-8-16-18(14)15(11-17(13)26)19(22-16)20(27)23-21-25-24-12(2)28-21/h3-4,6,8,13,17,22H,1,5,7,9-11H2,2H3,(H,23,25,27)/t13?,17-/m1/s1.
What are the key properties of (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide?
(6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide is sourced from PubChem (CID 70485446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).