1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione

C35H49ClN4O5 — CID 143377187

About 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione

1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione (PubChem CID 143377187) has the molecular formula C35H49ClN4O5 and a molecular weight of 641.25 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione.

Molecular Properties

• Compound Name: 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione
• PubChem CID: 143377187
• Molecular Formula: C35H49ClN4O5
• Molecular Weight: 641.25 g/mol
• Exact Mass: 640.34
• IUPAC Name: 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione
• SMILES: CN1C(=O)C(C2CCCCC2)NCCC2CCc3cccc(c3O2)CCCNC(=O)CNC(=O)C1CO.Cc1ccc(Cl)cc1
• InChI: InChI=1S/C28H42N4O5.C7H7Cl/c1-32-23(18-33)27(35)31-17-24(34)29-15-6-11-20-9-5-10-21-12-13-22(37-26(20)21)14-16-30-25(28(32)36)19-7-3-2-4-8-19;1-6-2-4-7(8)5-3-6/h5,9-10,19,22-23,25,30,33H,2-4,6-8,11-18H2,1H3,(H,29,34)(H,31,35);2-5H,1H3
• InChIKey: XYFIMNUMWLJULZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.25
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione?

The IUPAC name of 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione (CID 143377187) is 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione.

What is the SMILES notation for 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione?

The canonical SMILES for 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione is CN1C(=O)C(C2CCCCC2)NCCC2CCc3cccc(c3O2)CCCNC(=O)CNC(=O)C1CO.Cc1ccc(Cl)cc1.

What is the InChIKey of 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione?

The InChIKey is XYFIMNUMWLJULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5.C7H7Cl/c1-32-23(18-33)27(35)31-17-24(34)29-15-6-11-20-9-5-10-21-12-13-22(37-26(20)21)14-16-30-25(28(32)36)19-7-3-2-4-8-19;1-6-2-4-7(8)5-3-6/h5,9-10,19,22-23,25,30,33H,2-4,6-8,11-18H2,1H3,(H,29,34)(H,31,35);2-5H,1H3.

What are the key properties of 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione?

1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione has a molecular weight of 641.25 g/mol, XLogP of 3.96, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-methylbenzene;13-cyclohexyl-10-(hydroxymethyl)-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[15.6.2.020,24]pentacosa-1(24),20,22-triene-6,9,12-trione is sourced from PubChem (CID 143377187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).