acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C37H49N5O6S — CID 143401187

About acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 143401187) has the molecular formula C37H49N5O6S and a molecular weight of 691.90 g/mol. Its IUPAC name is acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• PubChem CID: 143401187
• Molecular Formula: C37H49N5O6S
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.34
• IUPAC Name: acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• SMILES: C#C.CC.CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1
• InChI: InChI=1S/C17H25N3O4.C16H16N2O2S.C2H6.C2H2/c1-19-9-5-3-2-4-7-12-11-17(12,15(22)23)18-14(21)13-8-6-10-20(13)16(19)24;1-9(2)14-8-21-16(18-14)13-7-15(19)11-5-4-10(20-3)6-12(11)17-13;2*1-2/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,18,21)(H,22,23);4-9H,1-3H3,(H,17,19);1-2H3;1-2H/b7-4-;;;/t12-,13+,17-;;;/m1.../s1
• InChIKey: BCFAXYZCGOLXGY-VYSYOVJHSA-N
• XLogP: 6.26
• TPSA: 144.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 143401187) is acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is C#C.CC.CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C1=O.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1.

What is the InChIKey of acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is BCFAXYZCGOLXGY-VYSYOVJHSA-N. The full InChI is InChI=1S/C17H25N3O4.C16H16N2O2S.C2H6.C2H2/c1-19-9-5-3-2-4-7-12-11-17(12,15(22)23)18-14(21)13-8-6-10-20(13)16(19)24;1-9(2)14-8-21-16(18-14)13-7-15(19)11-5-4-10(20-3)6-12(11)17-13;2*1-2/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,18,21)(H,22,23);4-9H,1-3H3,(H,17,19);1-2H3;1-2H/b7-4-;;;/t12-,13+,17-;;;/m1.../s1.

What are the key properties of acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 691.90 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;(1S,4R,6S,7Z)-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 143401187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).