ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate

C28H31N3O4 — CID 20868041

IUPACethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(NC3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C28H31N3O4/c1-2-34-28(33)17-9-8-14-31(16-17)22-15-21(29-18-10-4-3-5-11-18)23-24-25(22)30-35-27(24)20-13-7-6-12-19(20)26(23)32/h6-7,12-13,15,17-18,29H,2-5,8-11,14,16H2,1H3
InChIKeyRUZORJSXLYVTJK-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.56
Rot. Bonds5

About ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate

ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate (PubChem CID 20868041) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate
PubChem CID20868041
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nameethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(NC3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C28H31N3O4/c1-2-34-28(33)17-9-8-14-31(16-17)22-15-21(29-18-10-4-3-5-11-18)23-24-25(22)30-35-27(24)20-13-7-6-12-19(20)26(23)32/h6-7,12-13,15,17-18,29H,2-5,8-11,14,16H2,1H3
InChIKeyRUZORJSXLYVTJK-UHFFFAOYSA-N
XLogP5.56
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Analyze ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

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CID 16009258
CID 16009258

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate (CID 20868041) is ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(NC3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)C1.
What is the InChIKey of ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate?
The InChIKey is RUZORJSXLYVTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-2-34-28(33)17-9-8-14-31(16-17)22-15-21(29-18-10-4-3-5-11-18)23-24-25(22)30-35-27(24)20-13-7-6-12-19(20)26(23)32/h6-7,12-13,15,17-18,29H,2-5,8-11,14,16H2,1H3.
What are the key properties of ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate?
ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate is sourced from PubChem (CID 20868041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).