2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate

C30H38N2O4 — CID 58942707

IUPAC2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(c1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O)C1CCCCC1
InChIInChI=1S/C30H38N2O4/c1-4-5-6-10-18-32-28(33)24-15-11-14-23-26(17-16-25(27(23)24)29(32)34)31(22-12-8-7-9-13-22)19-20-36-30(35)21(2)3/h11,14-17,22H,2,4-10,12-13,18-20H2,1,3H3
InChIKeyMETUECRWJOUMSN-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.27
Rot. Bonds11

About 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate

2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 58942707) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate
PubChem CID58942707
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(c1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O)C1CCCCC1
InChIInChI=1S/C30H38N2O4/c1-4-5-6-10-18-32-28(33)24-15-11-14-23-26(17-16-25(27(23)24)29(32)34)31(22-12-8-7-9-13-22)19-20-36-30(35)21(2)3/h11,14-17,22H,2,4-10,12-13,18-20H2,1,3H3
InChIKeyMETUECRWJOUMSN-UHFFFAOYSA-N
XLogP6.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
CID 11662663
2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate
CID 143118743
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 71554829
2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
CID 137492494
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate;6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl prop-2-enoate;1-[6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxobenzo[de]isoquinolin-2-yl]propan-2-yl 2-methylprop-2-enoate;1-[6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxobenzo[de]isoquinolin-2-yl]propan-2-yl prop-2-enoate
CID 158489268
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
7-cyclohexyl-18-dodecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102262168
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
N-cyclohexyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-ethylbutanamide
CID 18156103

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate (CID 58942707) is 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(c1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is METUECRWJOUMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-4-5-6-10-18-32-28(33)24-15-11-14-23-26(17-16-25(27(23)24)29(32)34)31(22-12-8-7-9-13-22)19-20-36-30(35)21(2)3/h11,14-17,22H,2,4-10,12-13,18-20H2,1,3H3.
What are the key properties of 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate?
2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 490.64 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58942707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).