5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione

C28H33NO4 — CID 123170472

IUPAC5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione
SMILESO=C(C=CCC12CCC(CC1)C2)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C28H33NO4/c30-25(6-3-11-28-12-9-21(20-28)10-13-28)27(31)24-7-8-26(23-5-2-1-4-22(23)24)33-19-16-29-14-17-32-18-15-29/h1-8,21H,9-20H2
InChIKeyZMVLPOWJIJLSSG-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.83
Rot. Bonds9

About 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione

5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione (PubChem CID 123170472) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione.

Molecular Properties

Compound Name5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione
PubChem CID123170472
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione
SMILESO=C(C=CCC12CCC(CC1)C2)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C28H33NO4/c30-25(6-3-11-28-12-9-21(20-28)10-13-28)27(31)24-7-8-26(23-5-2-1-4-22(23)24)33-19-16-29-14-17-32-18-15-29/h1-8,21H,9-20H2
InChIKeyZMVLPOWJIJLSSG-UHFFFAOYSA-N
XLogP4.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione?
The IUPAC name of 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione (CID 123170472) is 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione.
What is the SMILES notation for 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione?
The canonical SMILES for 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione is O=C(C=CCC12CCC(CC1)C2)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12.
What is the InChIKey of 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione?
The InChIKey is ZMVLPOWJIJLSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c30-25(6-3-11-28-12-9-21(20-28)10-13-28)27(31)24-7-8-26(23-5-2-1-4-22(23)24)33-19-16-29-14-17-32-18-15-29/h1-8,21H,9-20H2.
What are the key properties of 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione?
5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione has a molecular weight of 447.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bicyclo[2.2.1]heptanyl)-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pent-3-ene-1,2-dione is sourced from PubChem (CID 123170472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).