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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide

C30H35N5O3 — CID 11466424

IUPACN,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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COc1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H35N5O3/c1-6-34(7-2)25(36)16-38-18-8-11-24-20(12-18)27-21-13-31-30(37)28(21)26-19(29(27)35(24)14-17(3)4)9-10-23-22(26)15-33(5)32-23/h8,11-12,15,17H,6-7,9-10,13-14,16H2,1-5H3,(H,31,37)
InChIKeyNCPHWLIZXWBERI-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.44
Rot. Bonds7

About 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide

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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide (PubChem CID 11466424) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide.

Molecular Properties

Compound NameN,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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
PubChem CID11466424
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC NameN,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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COc1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H35N5O3/c1-6-34(7-2)25(36)16-38-18-8-11-24-20(12-18)27-21-13-31-30(37)28(21)26-19(29(27)35(24)14-17(3)4)9-10-23-22(26)15-33(5)32-23/h8,11-12,15,17H,6-7,9-10,13-14,16H2,1-5H3,(H,31,37)
InChIKeyNCPHWLIZXWBERI-UHFFFAOYSA-N
XLogP4.44
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide?
The IUPAC name of 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide (CID 11466424) is 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide.
What is the SMILES notation for 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide?
The canonical SMILES for 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide is CCN(CC)C(=O)COc1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide?
The InChIKey is NCPHWLIZXWBERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-6-34(7-2)25(36)16-38-18-8-11-24-20(12-18)27-21-13-31-30(37)28(21)26-19(29(27)35(24)14-17(3)4)9-10-23-22(26)15-33(5)32-23/h8,11-12,15,17H,6-7,9-10,13-14,16H2,1-5H3,(H,31,37).
What are the key properties of 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide?
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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide has a molecular weight of 513.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide is sourced from PubChem (CID 11466424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).