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

C30H36N2O5 — CID 123769493

IUPACN-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(CCCc3ccccc3)CC1)O2)NOC1CCCCO1
InChIInChI=1S/C30H36N2O5/c33-26-22-30(15-18-32(19-16-30)17-6-9-23-7-2-1-3-8-23)36-27-13-11-24(21-25(26)27)12-14-28(34)31-37-29-10-4-5-20-35-29/h1-3,7-8,11-14,21,29H,4-6,9-10,15-20,22H2,(H,31,34)
InChIKeyFQZOAMXPALDVSB-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.71
Rot. Bonds8

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

N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide (PubChem CID 123769493) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
PubChem CID123769493
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC NameN-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(CCCc3ccccc3)CC1)O2)NOC1CCCCO1
InChIInChI=1S/C30H36N2O5/c33-26-22-30(15-18-32(19-16-30)17-6-9-23-7-2-1-3-8-23)36-27-13-11-24(21-25(26)27)12-14-28(34)31-37-29-10-4-5-20-35-29/h1-3,7-8,11-14,21,29H,4-6,9-10,15-20,22H2,(H,31,34)
InChIKeyFQZOAMXPALDVSB-UHFFFAOYSA-N
XLogP4.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.71
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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Related Compounds

N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123991308
(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
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86671980
N-(oxan-2-yloxy)-3-(4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-yl)prop-2-enamide
CID 123526344
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 87258285
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 123145545
(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86671987
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
CID 51357275
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671989
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671981

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide?
The IUPAC name of N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide (CID 123769493) is N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide.
What is the SMILES notation for N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide?
The canonical SMILES for N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(CCCc3ccccc3)CC1)O2)NOC1CCCCO1.
What is the InChIKey of N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide?
The InChIKey is FQZOAMXPALDVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c33-26-22-30(15-18-32(19-16-30)17-6-9-23-7-2-1-3-8-23)36-27-13-11-24(21-25(26)27)12-14-28(34)31-37-29-10-4-5-20-35-29/h1-3,7-8,11-14,21,29H,4-6,9-10,15-20,22H2,(H,31,34).
What are the key properties of N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide?
N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide has a molecular weight of 504.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide is sourced from PubChem (CID 123769493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).