2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide

C35H36N6O3 — CID 11227095

IUPAC2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCCn1c2ccc(OCC(=O)Nc3ccc(N4CCCCC4)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C35H36N6O3/c1-3-41-29-14-11-23(44-20-30(42)37-21-7-9-22(10-8-21)40-15-5-4-6-16-40)17-25(29)32-26-18-36-35(43)33(26)31-24(34(32)41)12-13-28-27(31)19-39(2)38-28/h7-11,14,17,19H,3-6,12-13,15-16,18,20H2,1-2H3,(H,36,43)(H,37,42)
InChIKeyVULAZARMDAOMHY-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.56
Rot. Bonds6

About 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide

2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 11227095) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID11227095
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Name2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCCn1c2ccc(OCC(=O)Nc3ccc(N4CCCCC4)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C35H36N6O3/c1-3-41-29-14-11-23(44-20-30(42)37-21-7-9-22(10-8-21)40-15-5-4-6-16-40)17-25(29)32-26-18-36-35(43)33(26)31-24(34(32)41)12-13-28-27(31)19-39(2)38-28/h7-11,14,17,19H,3-6,12-13,15-16,18,20H2,1-2H3,(H,36,43)(H,37,42)
InChIKeyVULAZARMDAOMHY-UHFFFAOYSA-N
XLogP5.56
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide with MolForge

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Related Compounds

N-(6-methoxy-3-pyridinyl)-2-[[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
CID 11180547
N-(2,6-dimethylphenyl)-2-[[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
CID 11330463
3-ethyl-19-methyl-7-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11226965
1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea
CID 46836981
3-ethyl-7-(2-oxo-2-piperazin-1-ylethoxy)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),18-octaen-14-one
CID 143073607
7-(furan-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11375010
19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-7-[1-(propan-2-yloxyamino)ethenyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 123188227
7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpropan-2-ol
CID 143073568
N-[4-(azepan-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 7582308
2-naphthalen-2-yloxy-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922496
2-(3-methyl-4-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 1185687
N,N-diethyl-2-[[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,8,11(15),17,20-heptaen-7-yl]oxy]acetamide
CID 70333170

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide (CID 11227095) is 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide is CCn1c2ccc(OCC(=O)Nc3ccc(N4CCCCC4)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is VULAZARMDAOMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-3-41-29-14-11-23(44-20-30(42)37-21-7-9-22(10-8-21)40-15-5-4-6-16-40)17-25(29)32-26-18-36-35(43)33(26)31-24(34(32)41)12-13-28-27(31)19-39(2)38-28/h7-11,14,17,19H,3-6,12-13,15-16,18,20H2,1-2H3,(H,36,43)(H,37,42).
What are the key properties of 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 588.71 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)oxy]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 11227095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).