(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide

C28H32N2O5 — CID 86671980

IUPAC(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)C1)O2)NOC1CCCCO1
InChIInChI=1S/C28H32N2O5/c31-24-18-28(14-6-15-30(20-28)19-22-7-2-1-3-8-22)34-25-12-10-21(17-23(24)25)11-13-26(32)29-35-27-9-4-5-16-33-27/h1-3,7-8,10-13,17,27H,4-6,9,14-16,18-20H2,(H,29,32)/b13-11+
InChIKeyDIQRICQPKQQHIA-ACCUITESSA-N
MW476.57 g/mol
LogP4.27
Rot. Bonds6

About (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 86671980) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID86671980
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)C1)O2)NOC1CCCCO1
InChIInChI=1S/C28H32N2O5/c31-24-18-28(14-6-15-30(20-28)19-22-7-2-1-3-8-22)34-25-12-10-21(17-23(24)25)11-13-26(32)29-35-27-9-4-5-16-33-27/h1-3,7-8,10-13,17,27H,4-6,9,14-16,18-20H2,(H,29,32)/b13-11+
InChIKeyDIQRICQPKQQHIA-ACCUITESSA-N
XLogP4.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.27
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)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide (CID 86671980) is (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCCN(Cc3ccccc3)C1)O2)NOC1CCCCO1.
What is the InChIKey of (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is DIQRICQPKQQHIA-ACCUITESSA-N. The full InChI is InChI=1S/C28H32N2O5/c31-24-18-28(14-6-15-30(20-28)19-22-7-2-1-3-8-22)34-25-12-10-21(17-23(24)25)11-13-26(32)29-35-27-9-4-5-16-33-27/h1-3,7-8,10-13,17,27H,4-6,9,14-16,18-20H2,(H,29,32)/b13-11+.
What are the key properties of (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 476.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 86671980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).