3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione

C25H30ClN3O5 — CID 176528961

IUPAC3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCOc1c(N2CC(NC(=C=O)OCC3CC4(CCC4)C3)C2)ccc(C2CCC(=O)NC2=O)c1Cl
InChIInChI=1S/C25H30ClN3O5/c1-33-23-19(5-3-17(22(23)26)18-4-6-20(31)28-24(18)32)29-11-16(12-29)27-21(13-30)34-14-15-9-25(10-15)7-2-8-25/h3,5,15-16,18,27H,2,4,6-12,14H2,1H3,(H,28,31,32)
InChIKeyYJZYSJZJXYKXIY-UHFFFAOYSA-N
MW487.98 g/mol
LogP2.92
Rot. Bonds8

About 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 176528961) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID176528961
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCOc1c(N2CC(NC(=C=O)OCC3CC4(CCC4)C3)C2)ccc(C2CCC(=O)NC2=O)c1Cl
InChIInChI=1S/C25H30ClN3O5/c1-33-23-19(5-3-17(22(23)26)18-4-6-20(31)28-24(18)32)29-11-16(12-29)27-21(13-30)34-14-15-9-25(10-15)7-2-8-25/h3,5,15-16,18,27H,2,4,6-12,14H2,1H3,(H,28,31,32)
InChIKeyYJZYSJZJXYKXIY-UHFFFAOYSA-N
XLogP2.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(azetidin-1-yl)-2-chloro-3-methoxyphenyl]piperidine-2,6-dione
CID 174105678
spiro[3.3]heptan-2-ylmethyl N-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 171541322
tert-butyl 6-[2-chloro-3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178099304
N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
CID 175912018
3-[2-chloro-3-[4-(1,6-dimethyl-2-oxo-3-pyridinyl)piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099434
3-[2-chloro-3-[4-(2-ethoxy-3-pyridinyl)piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099384
(3S)-3-[2-chloro-3-[4-(propan-2-ylamino)phenyl]phenyl]piperidine-2,6-dione
CID 178099618
N-[1-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperidin-4-yl]-3-methoxybenzamide
CID 175910989
(3S)-3-[4-(azetidin-1-yl)-2-chlorophenyl]piperidine-2,6-dione
CID 174105700
3-[2-chloro-3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 178099235
1-(3-chloro-4-methylphenyl)-3-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]azetidin-3-yl]urea
CID 170155963
3-(6-tert-butyl-2-methoxy-3-pyridinyl)piperidine-2,6-dione
CID 170132586

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 176528961) is 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione is COc1c(N2CC(NC(=C=O)OCC3CC4(CCC4)C3)C2)ccc(C2CCC(=O)NC2=O)c1Cl.
What is the InChIKey of 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is YJZYSJZJXYKXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-33-23-19(5-3-17(22(23)26)18-4-6-20(31)28-24(18)32)29-11-16(12-29)27-21(13-30)34-14-15-9-25(10-15)7-2-8-25/h3,5,15-16,18,27H,2,4,6-12,14H2,1H3,(H,28,31,32).
What are the key properties of 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 487.98 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-methoxy-4-[3-[[2-oxo-1-(spiro[3.3]heptan-2-ylmethoxy)ethenyl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176528961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).