(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

C24H34N4O2S — CID 90831032

IUPAC(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCC1=C2N(C)C(=O)C(C(=O)Nc3nnc(C)s3)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C24H34N4O2S/c1-13-11-15-17-7-6-9-23(17,3)10-8-18(15)24(4)12-16(21(30)28(5)19(13)24)20(29)25-22-27-26-14(2)31-22/h15-18H,6-12H2,1-5H3,(H,25,27,29)/t15-,16?,17-,18+,23-,24+/m0/s1
InChIKeyXJGDTZJNHGCFBB-NZGBDPKDSA-N
MW442.63 g/mol
LogP4.78
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 90831032) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
PubChem CID90831032
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCC1=C2N(C)C(=O)C(C(=O)Nc3nnc(C)s3)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C24H34N4O2S/c1-13-11-15-17-7-6-9-23(17,3)10-8-18(15)24(4)12-16(21(30)28(5)19(13)24)20(29)25-22-27-26-14(2)31-22/h15-18H,6-12H2,1-5H3,(H,25,27,29)/t15-,16?,17-,18+,23-,24+/m0/s1
InChIKeyXJGDTZJNHGCFBB-NZGBDPKDSA-N
XLogP4.78
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 90831032) is (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is CC1=C2N(C)C(=O)C(C(=O)Nc3nnc(C)s3)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is XJGDTZJNHGCFBB-NZGBDPKDSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-13-11-15-17-7-6-9-23(17,3)10-8-18(15)24(4)12-16(21(30)28(5)19(13)24)20(29)25-22-27-26-14(2)31-22/h15-18H,6-12H2,1-5H3,(H,25,27,29)/t15-,16?,17-,18+,23-,24+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 442.63 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 90831032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).