(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide

C34H36N2O5 — CID 87208871

IUPAC(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(-c4ccccc4)cc3)CC1)O2)NOC1CCCCO1
InChIInChI=1S/C34H36N2O5/c37-30-23-34(17-19-36(20-18-34)24-26-9-13-28(14-10-26)27-6-2-1-3-7-27)40-31-15-11-25(22-29(30)31)12-16-32(38)35-41-33-8-4-5-21-39-33/h1-3,6-7,9-16,22,33H,4-5,8,17-21,23-24H2,(H,35,38)/b16-12+
InChIKeyRUTUUUHIQKIYLS-FOWTUZBSSA-N
MW552.67 g/mol
LogP5.94
Rot. Bonds7

About (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide

(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide (PubChem CID 87208871) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
PubChem CID87208871
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(-c4ccccc4)cc3)CC1)O2)NOC1CCCCO1
InChIInChI=1S/C34H36N2O5/c37-30-23-34(17-19-36(20-18-34)24-26-9-13-28(14-10-26)27-6-2-1-3-7-27)40-31-15-11-25(22-29(30)31)12-16-32(38)35-41-33-8-4-5-21-39-33/h1-3,6-7,9-16,22,33H,4-5,8,17-21,23-24H2,(H,35,38)/b16-12+
InChIKeyRUTUUUHIQKIYLS-FOWTUZBSSA-N
XLogP5.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide?
The IUPAC name of (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide (CID 87208871) is (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(-c4ccccc4)cc3)CC1)O2)NOC1CCCCO1.
What is the InChIKey of (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide?
The InChIKey is RUTUUUHIQKIYLS-FOWTUZBSSA-N. The full InChI is InChI=1S/C34H36N2O5/c37-30-23-34(17-19-36(20-18-34)24-26-9-13-28(14-10-26)27-6-2-1-3-7-27)40-31-15-11-25(22-29(30)31)12-16-32(38)35-41-33-8-4-5-21-39-33/h1-3,6-7,9-16,22,33H,4-5,8,17-21,23-24H2,(H,35,38)/b16-12+.
What are the key properties of (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide?
(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide has a molecular weight of 552.67 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide is sourced from PubChem (CID 87208871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).