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'}

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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).