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

C34H35N5O3 — CID 11330463

IUPACN-(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
SMILESCc1cccc(C)c1NC(=O)COc1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C34H35N5O3/c1-18(2)15-39-27-12-9-21(42-17-28(40)36-32-19(3)7-6-8-20(32)4)13-23(27)30-24-14-35-34(41)31(24)29-22(33(30)39)10-11-26-25(29)16-38(5)37-26/h6-9,12-13,16,18H,10-11,14-15,17H2,1-5H3,(H,35,41)(H,36,40)
InChIKeyXLGDDVMXOFEQKG-UHFFFAOYSA-N
MW561.69 g/mol
LogP5.83
Rot. Bonds6

About 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

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 (PubChem CID 11330463) has the molecular formula C34H35N5O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID11330463
Molecular FormulaC34H35N5O3
Molecular Weight561.69 g/mol
Exact Mass561.27
IUPAC NameN-(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
SMILESCc1cccc(C)c1NC(=O)COc1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C34H35N5O3/c1-18(2)15-39-27-12-9-21(42-17-28(40)36-32-19(3)7-6-8-20(32)4)13-23(27)30-24-14-35-34(41)31(24)29-22(33(30)39)10-11-26-25(29)16-38(5)37-26/h6-9,12-13,16,18H,10-11,14-15,17H2,1-5H3,(H,35,41)(H,36,40)
InChIKeyXLGDDVMXOFEQKG-UHFFFAOYSA-N
XLogP5.83
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
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
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
7-[(4-methoxypyrimidin-2-yl)amino]-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 46836917
7-(3-chlorothiophene-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 11443940
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
7-(3-chloro-4-methylsulfonylthiophene-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 11273476
3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 150489139
7-[1-(ethoxyamino)ethenyl]-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
CID 123242558
3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-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 58787623
19-methyl-7-(oxan-2-yl)-3-propan-2-yl-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 46889886
19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-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 46836707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1NC(=O)COc1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 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?
The InChIKey is XLGDDVMXOFEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3/c1-18(2)15-39-27-12-9-21(42-17-28(40)36-32-19(3)7-6-8-20(32)4)13-23(27)30-24-14-35-34(41)31(24)29-22(33(30)39)10-11-26-25(29)16-38(5)37-26/h6-9,12-13,16,18H,10-11,14-15,17H2,1-5H3,(H,35,41)(H,36,40).
What are the key properties of 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?
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 has a molecular weight of 561.69 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11330463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).