[12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate

C53H83N7O9 — CID 163657970

IUPAC[12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(=O)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)C1(C(=O)NCCN2CCOCC2)CCN(C(=O)OCC2C3CCc4nnn(CCOCCOCCCC(=O)CCC(C)(C)C)c4CCC32)CC1
InChIInChI=1S/C53H83N7O9/c1-39(61)10-8-25-59(48(63)40-12-14-41(15-13-40)52(5,6)7)53(49(64)54-24-28-57-29-33-67-34-30-57)22-26-58(27-23-53)50(65)69-38-45-43-16-18-46-47(19-17-44(43)45)60(56-55-46)31-35-68-37-36-66-32-9-11-42(62)20-21-51(2,3)4/h12-15,43-45H,8-11,16-38H2,1-7H3,(H,54,64)
InChIKeyMLEFSTDYOYHGIB-UHFFFAOYSA-N
MW962.29 g/mol
LogP6.46
Rot. Bonds24

About [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate

[12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 163657970) has the molecular formula C53H83N7O9 and a molecular weight of 962.29 g/mol. Its IUPAC name is [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate
PubChem CID163657970
Molecular FormulaC53H83N7O9
Molecular Weight962.29 g/mol
Exact Mass961.63
IUPAC Name[12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate
SMILESCC(=O)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)C1(C(=O)NCCN2CCOCC2)CCN(C(=O)OCC2C3CCc4nnn(CCOCCOCCCC(=O)CCC(C)(C)C)c4CCC32)CC1
InChIInChI=1S/C53H83N7O9/c1-39(61)10-8-25-59(48(63)40-12-14-41(15-13-40)52(5,6)7)53(49(64)54-24-28-57-29-33-67-34-30-57)22-26-58(27-23-53)50(65)69-38-45-43-16-18-46-47(19-17-44(43)45)60(56-55-46)31-35-68-37-36-66-32-9-11-42(62)20-21-51(2,3)4/h12-15,43-45H,8-11,16-38H2,1-7H3,(H,54,64)
InChIKeyMLEFSTDYOYHGIB-UHFFFAOYSA-N
XLogP6.46
TPSA174.73 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.29
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate with MolForge

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Related Compounds

[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
ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 145086587
(12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 176594430
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 136504913
4-methyl-4-(4-methylphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pentanamide
CID 110305480
2-(4-tert-butylphenoxy)-N-(3-morpholin-4-ylpropyl)propanamide
CID 51176280
N'-(4-tert-butylphenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 108517566
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
4-amino-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]benzamide
CID 119863887
methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate
CID 17382976
4-N-tert-butyl-1-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045886
4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-phenylpentanamide
CID 110353950

Frequently Asked Questions

What is the IUPAC name of [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate (CID 163657970) is [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate is CC(=O)CCCN(C(=O)c1ccc(C(C)(C)C)cc1)C1(C(=O)NCCN2CCOCC2)CCN(C(=O)OCC2C3CCc4nnn(CCOCCOCCCC(=O)CCC(C)(C)C)c4CCC32)CC1.
What is the InChIKey of [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is MLEFSTDYOYHGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H83N7O9/c1-39(61)10-8-25-59(48(63)40-12-14-41(15-13-40)52(5,6)7)53(49(64)54-24-28-57-29-33-67-34-30-57)22-26-58(27-23-53)50(65)69-38-45-43-16-18-46-47(19-17-44(43)45)60(56-55-46)31-35-68-37-36-66-32-9-11-42(62)20-21-51(2,3)4/h12-15,43-45H,8-11,16-38H2,1-7H3,(H,54,64).
What are the key properties of [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate?
[12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 962.29 g/mol, XLogP of 6.46, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[2-[2-(7,7-dimethyl-4-oxooctoxy)ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-[(4-tert-butylbenzoyl)-(4-oxopentyl)amino]-4-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 163657970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).