(E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide

C25H26N4O4 — CID 87258281

IUPAC(E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide
SMILESCC(c1c[nH]c2ccccc12)N1CCCC2(C1)NC(=O)c1cc(/C=C/C(=O)NO)ccc1O2
InChIInChI=1S/C25H26N4O4/c1-16(20-14-26-21-6-3-2-5-18(20)21)29-12-4-11-25(15-29)27-24(31)19-13-17(7-9-22(19)33-25)8-10-23(30)28-32/h2-3,5-10,13-14,16,26,32H,4,11-12,15H2,1H3,(H,27,31)(H,28,30)/b10-8+
InChIKeyJHICWMSQYJMDCB-CSKARUKUSA-N
MW446.51 g/mol
LogP3.36
Rot. Bonds4

About (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide

(E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide (PubChem CID 87258281) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide
PubChem CID87258281
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide
SMILESCC(c1c[nH]c2ccccc12)N1CCCC2(C1)NC(=O)c1cc(/C=C/C(=O)NO)ccc1O2
InChIInChI=1S/C25H26N4O4/c1-16(20-14-26-21-6-3-2-5-18(20)21)29-12-4-11-25(15-29)27-24(31)19-13-17(7-9-22(19)33-25)8-10-23(30)28-32/h2-3,5-10,13-14,16,26,32H,4,11-12,15H2,1H3,(H,27,31)(H,28,30)/b10-8+
InChIKeyJHICWMSQYJMDCB-CSKARUKUSA-N
XLogP3.36
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoate
CID 67071572
(E)-N-hydroxy-3-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enamide
CID 71698854
N-hydroxy-3-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enamide
CID 78153116
(E)-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87258260
N-hydroxy-3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enamide;hydrochloride
CID 78153115
3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid
CID 123336038
N-hydroxy-3-[1'-[2-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123922862
(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 71698938
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
CID 66932243
(E)-N-hydroxy-3-(1'-methyl-3-oxospiro[1-benzofuran-2,4'-piperidine]-5-yl)prop-2-enamide
CID 52951172
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 51356716
methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride
CID 66932409

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide (CID 87258281) is (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide is CC(c1c[nH]c2ccccc12)N1CCCC2(C1)NC(=O)c1cc(/C=C/C(=O)NO)ccc1O2.
What is the InChIKey of (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide?
The InChIKey is JHICWMSQYJMDCB-CSKARUKUSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16(20-14-26-21-6-3-2-5-18(20)21)29-12-4-11-25(15-29)27-24(31)19-13-17(7-9-22(19)33-25)8-10-23(30)28-32/h2-3,5-10,13-14,16,26,32H,4,11-12,15H2,1H3,(H,27,31)(H,28,30)/b10-8+.
What are the key properties of (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide is sourced from PubChem (CID 87258281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).