2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone

C22H24ClN3O3 — CID 135111394

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
SMILESCc1ncc2c(n1)C1(CCCN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C1)CC2
InChIInChI=1S/C22H24ClN3O3/c1-14-24-12-15-3-5-22(21(15)25-14)4-2-6-26(13-22)20(27)10-16-9-18-19(11-17(16)23)29-8-7-28-18/h9,11-12H,2-8,10,13H2,1H3
InChIKeySQTSCPDXGPHNRN-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.26
Rot. Bonds2

About 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone (PubChem CID 135111394) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
PubChem CID135111394
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
SMILESCc1ncc2c(n1)C1(CCCN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C1)CC2
InChIInChI=1S/C22H24ClN3O3/c1-14-24-12-15-3-5-22(21(15)25-14)4-2-6-26(13-22)20(27)10-16-9-18-19(11-17(16)23)29-8-7-28-18/h9,11-12H,2-8,10,13H2,1H3
InChIKeySQTSCPDXGPHNRN-UHFFFAOYSA-N
XLogP3.26
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-2-morpholin-4-ylethanone
CID 163312732
2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 135098088
1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 135120730
(4-chloro-1-methylpyrazol-3-yl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163314676
(2-ethylphenyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135118382
cyclopent-3-en-1-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163313837
(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 97116487
[5-(2-methylpropyl)-1,2-oxazol-3-yl]-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163312518
2-indol-1-yl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 163309039
1-(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-2-(3-chlorophenyl)ethanone
CID 135103905
2-(2-cyclopropylbenzimidazol-1-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 135104687
(6-amino-3-pyridinyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163309459

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone (CID 135111394) is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone is Cc1ncc2c(n1)C1(CCCN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C1)CC2.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone?
The InChIKey is SQTSCPDXGPHNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-14-24-12-15-3-5-22(21(15)25-14)4-2-6-26(13-22)20(27)10-16-9-18-19(11-17(16)23)29-8-7-28-18/h9,11-12H,2-8,10,13H2,1H3.
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone?
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone has a molecular weight of 413.91 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 135111394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).