3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H42N4O5 — CID 22421451

IUPAC3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C30H42N4O5/c1-4-5-17-33(2)18-19-34-26(28(36)32-20-9-7-6-8-10-20)30-16-15-23(39-30)24(25(30)29(34)37)27(35)31-21-11-13-22(38-3)14-12-21/h11-16,20,23-26H,4-10,17-19H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyPHNZRCYUYHBBNX-UHFFFAOYSA-N
MW538.69 g/mol
LogP2.97
Rot. Bonds11

About 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 22421451) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID22421451
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C30H42N4O5/c1-4-5-17-33(2)18-19-34-26(28(36)32-20-9-7-6-8-10-20)30-16-15-23(39-30)24(25(30)29(34)37)27(35)31-21-11-13-22(38-3)14-12-21/h11-16,20,23-26H,4-10,17-19H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyPHNZRCYUYHBBNX-UHFFFAOYSA-N
XLogP2.97
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

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CID 3243817
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CID 22421407
CID 22421407
CID 24789657
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CID 24793784
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CID 24793968

Frequently Asked Questions

What is the IUPAC name of 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 22421451) is 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.
What is the InChIKey of 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is PHNZRCYUYHBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-4-5-17-33(2)18-19-34-26(28(36)32-20-9-7-6-8-10-20)30-16-15-23(39-30)24(25(30)29(34)37)27(35)31-21-11-13-22(38-3)14-12-21/h11-16,20,23-26H,4-10,17-19H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 538.69 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 22421451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).