(2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C24H22ClN3O4 — CID 118729362

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H22ClN3O4/c25-18-5-6-19-17(14-18)4-3-16-2-1-11-26-23(16)22(19)15-9-12-27(13-10-15)24(31)32-28-20(29)7-8-21(28)30/h1-2,5-6,11,14H,3-4,7-10,12-13H2
InChIKeySNPCNFLWPHRRKC-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.93
Rot. Bonds1

About (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 118729362) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID118729362
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H22ClN3O4/c25-18-5-6-19-17(14-18)4-3-16-2-1-11-26-23(16)22(19)15-9-12-27(13-10-15)24(31)32-28-20(29)7-8-21(28)30/h1-2,5-6,11,14H,3-4,7-10,12-13H2
InChIKeySNPCNFLWPHRRKC-UHFFFAOYSA-N
XLogP3.93
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
CID 89157201
CID 89157201
pyrrolidin-1-ylmethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271657
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbohydrazide
CID 171109565
(4-methylpiperazin-1-yl)methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271718
hexyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337330
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl formate
CID 174750636
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone
CID 20659958
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
ethyl 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetate
CID 14554126
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(furan-2-yl)methanone
CID 67715250
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 147951221

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 118729362) is (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is O=C(ON1C(=O)CCC1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is SNPCNFLWPHRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-18-5-6-19-17(14-18)4-3-16-2-1-11-26-23(16)22(19)15-9-12-27(13-10-15)24(31)32-28-20(29)7-8-21(28)30/h1-2,5-6,11,14H,3-4,7-10,12-13H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 451.91 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 118729362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).