N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide

C29H32ClN7O3S — CID 10121341

About N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide (PubChem CID 10121341) has the molecular formula C29H32ClN7O3S and a molecular weight of 594.14 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
• PubChem CID: 10121341
• Molecular Formula: C29H32ClN7O3S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.20
• IUPAC Name: N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
• SMILES: CC(C)(C#Cc1cc(CN2CCOCC2)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)n[nH]c12)N1CNC(=S)NC1
• InChI: InChI=1S/C29H32ClN7O3S/c1-29(2,37-17-32-28(41)33-18-37)8-7-21-13-20(16-36-9-11-40-12-10-36)14-23-24(21)34-35-25(26(23)38)27(39)31-15-19-3-5-22(30)6-4-19/h3-6,13-14H,9-12,15-18H2,1-2H3,(H,31,39)(H,34,38)(H2,32,33,41)
• InChIKey: DZFJHAARFXTFEX-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 114.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide (CID 10121341) is N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide is CC(C)(C#Cc1cc(CN2CCOCC2)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)n[nH]c12)N1CNC(=S)NC1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide?

The InChIKey is DZFJHAARFXTFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O3S/c1-29(2,37-17-32-28(41)33-18-37)8-7-21-13-20(16-36-9-11-40-12-10-36)14-23-24(21)34-35-25(26(23)38)27(39)31-15-19-3-5-22(30)6-4-19/h3-6,13-14H,9-12,15-18H2,1-2H3,(H,31,39)(H,34,38)(H2,32,33,41).

What are the key properties of N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide?

N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide has a molecular weight of 594.14 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-8-[3-methyl-3-(4-sulfanylidene-1,3,5-triazinan-1-yl)but-1-ynyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 10121341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).