[12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate

C50H78N8O10 — CID 166910496

About [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate

[12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 166910496) has the molecular formula C50H78N8O10 and a molecular weight of 951.22 g/mol. Its IUPAC name is [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate
• PubChem CID: 166910496
• Molecular Formula: C50H78N8O10
• Molecular Weight: 951.22 g/mol
• Exact Mass: 950.58
• IUPAC Name: [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate
• SMILES: COC(=O)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)C1(C(=O)NCCN2CCOCC2)CCN(C(=O)OCC2C3CCc4nnn(CCOCCOCCNC(=O)C(C)(C)C)c4CCC32)CC1
• InChI: InChI=1S/C50H78N8O10/c1-48(2,3)37-12-10-36(11-13-37)44(60)57(22-8-9-43(59)64-7)50(46(62)51-20-25-55-26-30-66-31-27-55)18-23-56(24-19-50)47(63)68-35-40-38-14-16-41-42(17-15-39(38)40)58(54-53-41)28-32-67-34-33-65-29-21-52-45(61)49(4,5)6/h10-13,38-40H,8-9,14-35H2,1-7H3,(H,51,62)(H,52,61)
• InChIKey: XBHKLVKSXRPNHQ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 195.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.22
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate?

The IUPAC name of [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate (CID 166910496) is [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate.

What is the SMILES notation for [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate?

The canonical SMILES for [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate is COC(=O)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)C1(C(=O)NCCN2CCOCC2)CCN(C(=O)OCC2C3CCc4nnn(CCOCCOCCNC(=O)C(C)(C)C)c4CCC32)CC1.

What is the InChIKey of [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate?

The InChIKey is XBHKLVKSXRPNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78N8O10/c1-48(2,3)37-12-10-36(11-13-37)44(60)57(22-8-9-43(59)64-7)50(46(62)51-20-25-55-26-30-66-31-27-55)18-23-56(24-19-50)47(63)68-35-40-38-14-16-41-42(17-15-39(38)40)58(54-53-41)28-32-67-34-33-65-29-21-52-45(61)49(4,5)6/h10-13,38-40H,8-9,14-35H2,1-7H3,(H,51,62)(H,52,61).

What are the key properties of [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate?

[12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 951.22 g/mol, XLogP of 4.03, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[2-[2-[2-(2,2-dimethylpropanoylamino)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-methoxy-4-oxobutyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 166910496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).