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

C24H31N5O4 — CID 110063229

IUPAC1'-(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
SMILESCn1cnc(C(=O)N2CCC3(CCCCOc4ccccc4C(=O)NCCNC3=O)CC2)c1
InChIInChI=1S/C24H31N5O4/c1-28-16-19(27-17-28)22(31)29-13-9-24(10-14-29)8-4-5-15-33-20-7-3-2-6-18(20)21(30)25-11-12-26-23(24)32/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,25,30)(H,26,32)
InChIKeyKQHFPXYVJUFXNF-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.75
Rot. Bonds1

About 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

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 (PubChem CID 110063229) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-(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
PubChem CID110063229
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name1'-(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
SMILESCn1cnc(C(=O)N2CCC3(CCCCOc4ccccc4C(=O)NCCNC3=O)CC2)c1
InChIInChI=1S/C24H31N5O4/c1-28-16-19(27-17-28)22(31)29-13-9-24(10-14-29)8-4-5-15-33-20-7-3-2-6-18(20)21(30)25-11-12-26-23(24)32/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,25,30)(H,26,32)
InChIKeyKQHFPXYVJUFXNF-UHFFFAOYSA-N
XLogP1.75
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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'-(4-methoxypyridine-2-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067816
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-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 155990066
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
(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
(4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133070601
1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064252
1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110065478
1'-[(2-fluorophenyl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073290
1'-[(1-benzylpyrazol-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(C(=O)N2CCC3(CCCCOc4ccccc4C(=O)NCCNC3=O)CC2)c1.
What is the InChIKey of 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?
The InChIKey is KQHFPXYVJUFXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-28-16-19(27-17-28)22(31)29-13-9-24(10-14-29)8-4-5-15-33-20-7-3-2-6-18(20)21(30)25-11-12-26-23(24)32/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,25,30)(H,26,32).
What are the key properties of 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?
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 has a molecular weight of 453.54 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110063229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).