1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C31H38ClN3O4 — CID 133066610

IUPAC1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCc1ccc(N2CC(C(=O)N3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)CC2=O)cc1Cl
InChIInChI=1S/C31H38ClN3O4/c1-22-10-11-25(20-26(22)32)35-21-24(19-28(35)36)29(37)34-16-13-31(14-17-34)12-6-2-3-7-23-8-4-5-9-27(23)39-18-15-33-30(31)38/h4-5,8-11,20,24H,2-3,6-7,12-19,21H2,1H3,(H,33,38)
InChIKeyHMWHGUPJVXETDI-UHFFFAOYSA-N
MW552.12 g/mol
LogP4.92
Rot. Bonds2

About 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 133066610) has the molecular formula C31H38ClN3O4 and a molecular weight of 552.12 g/mol. Its IUPAC name is 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID133066610
Molecular FormulaC31H38ClN3O4
Molecular Weight552.12 g/mol
Exact Mass551.26
IUPAC Name1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCc1ccc(N2CC(C(=O)N3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)CC2=O)cc1Cl
InChIInChI=1S/C31H38ClN3O4/c1-22-10-11-25(20-26(22)32)35-21-24(19-28(35)36)29(37)34-16-13-31(14-17-34)12-6-2-3-7-23-8-4-5-9-27(23)39-18-15-33-30(31)38/h4-5,8-11,20,24H,2-3,6-7,12-19,21H2,1H3,(H,33,38)
InChIKeyHMWHGUPJVXETDI-UHFFFAOYSA-N
XLogP4.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.12
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071375
(7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110074958
1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071167
N-(2,5-dimethylphenyl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133072580
1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110074759
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351913
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
1'-(1H-indazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110067946
1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068491
(7S)-7-methyl-1'-propanoylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133067453
1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110075092

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 133066610) is 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is Cc1ccc(N2CC(C(=O)N3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)CC2=O)cc1Cl.
What is the InChIKey of 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is HMWHGUPJVXETDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4/c1-22-10-11-25(20-26(22)32)35-21-24(19-28(35)36)29(37)34-16-13-31(14-17-34)12-6-2-3-7-23-8-4-5-9-27(23)39-18-15-33-30(31)38/h4-5,8-11,20,24H,2-3,6-7,12-19,21H2,1H3,(H,33,38).
What are the key properties of 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 552.12 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133066610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).