1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C27H31Cl2N3O4 — CID 110074542

IUPAC1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3c(Cl)cccc3Cl)CC2)C1=O
InChIInChI=1S/C27H31Cl2N3O4/c1-31-17-18-36-22-10-3-2-7-19(22)24(33)30-14-5-4-11-27(26(31)35)12-15-32(16-13-27)25(34)23-20(28)8-6-9-21(23)29/h2-3,6-10H,4-5,11-18H2,1H3,(H,30,33)
InChIKeyTVQZSPOGNCNQIL-UHFFFAOYSA-N
MW532.47 g/mol
LogP4.67
Rot. Bonds1

About 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 110074542) has the molecular formula C27H31Cl2N3O4 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

Compound Name1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
PubChem CID110074542
Molecular FormulaC27H31Cl2N3O4
Molecular Weight532.47 g/mol
Exact Mass531.17
IUPAC Name1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3c(Cl)cccc3Cl)CC2)C1=O
InChIInChI=1S/C27H31Cl2N3O4/c1-31-17-18-36-22-10-3-2-7-19(22)24(33)30-14-5-4-11-27(26(31)35)12-15-32(16-13-27)25(34)23-20(28)8-6-9-21(23)29/h2-3,6-10H,4-5,11-18H2,1H3,(H,30,33)
InChIKeyTVQZSPOGNCNQIL-UHFFFAOYSA-N
XLogP4.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione with MolForge

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Related Compounds

1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110074342
1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071137
1'-(1-methylimidazole-4-carbonyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-8,13-dione
CID 110063229
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
(4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066821
5-methyl-1'-(3-piperidin-4-yl-1,2-oxazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070714
5-methyl-1'-(4-methyl-3-piperidin-1-ylbenzoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070771
(4R)-1'-(2-methoxy-5-piperidin-1-ylbenzoyl)-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110062793
1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074488
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
(4R)-4-methyl-1'-(4-methyl-3-pyrazol-1-ylbenzoyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133069916
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843

Frequently Asked Questions

What is the IUPAC name of 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The IUPAC name of 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 110074542) is 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.
What is the SMILES notation for 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The canonical SMILES for 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3c(Cl)cccc3Cl)CC2)C1=O.
What is the InChIKey of 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The InChIKey is TVQZSPOGNCNQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4/c1-31-17-18-36-22-10-3-2-7-19(22)24(33)30-14-5-4-11-27(26(31)35)12-15-32(16-13-27)25(34)23-20(28)8-6-9-21(23)29/h2-3,6-10H,4-5,11-18H2,1H3,(H,30,33).
What are the key properties of 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 532.47 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,6-dichlorobenzoyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 110074542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).