9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C27H29ClN4O3 — CID 4836174

About 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 4836174) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 4836174
• Molecular Formula: C27H29ClN4O3
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.19
• IUPAC Name: 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: CC12C(=O)N(CCN3CCOCC3)CC(=O)N1CC(c1ccc(Cl)cc1)c1c2[nH]c2ccccc12
• InChI: InChI=1S/C27H29ClN4O3/c1-27-25-24(20-4-2-3-5-22(20)29-25)21(18-6-8-19(28)9-7-18)16-32(27)23(33)17-31(26(27)34)11-10-30-12-14-35-15-13-30/h2-9,21,29H,10-17H2,1H3
• InChIKey: LXOAZBFYBWVYIT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4836174) is 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CC12C(=O)N(CCN3CCOCC3)CC(=O)N1CC(c1ccc(Cl)cc1)c1c2[nH]c2ccccc12.

What is the InChIKey of 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is LXOAZBFYBWVYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-27-25-24(20-4-2-3-5-22(20)29-25)21(18-6-8-19(28)9-7-18)16-32(27)23(33)17-31(26(27)34)11-10-30-12-14-35-15-13-30/h2-9,21,29H,10-17H2,1H3.

What are the key properties of 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 493.01 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 4836174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).