1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one

C28H38BrN5O4 — CID 155295564

IUPAC1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC1(C)COCCN1C(=O)CN1C(=O)C2(CCN(C(=O)C3CCC4NNCC4C3)CC2)c2c(Br)cccc21
InChIInChI=1S/C28H38BrN5O4/c1-27(2)17-38-13-12-34(27)23(35)16-33-22-5-3-4-20(29)24(22)28(26(33)37)8-10-32(11-9-28)25(36)18-6-7-21-19(14-18)15-30-31-21/h3-5,18-19,21,30-31H,6-17H2,1-2H3
InChIKeyFGNKVZCECPCAGC-UHFFFAOYSA-N
MW588.55 g/mol
LogP2.19
Rot. Bonds3

About 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one

1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 155295564) has the molecular formula C28H38BrN5O4 and a molecular weight of 588.55 g/mol. Its IUPAC name is 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID155295564
Molecular FormulaC28H38BrN5O4
Molecular Weight588.55 g/mol
Exact Mass587.21
IUPAC Name1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC1(C)COCCN1C(=O)CN1C(=O)C2(CCN(C(=O)C3CCC4NNCC4C3)CC2)c2c(Br)cccc21
InChIInChI=1S/C28H38BrN5O4/c1-27(2)17-38-13-12-34(27)23(35)16-33-22-5-3-4-20(29)24(22)28(26(33)37)8-10-32(11-9-28)25(36)18-6-7-21-19(14-18)15-30-31-21/h3-5,18-19,21,30-31H,6-17H2,1-2H3
InChIKeyFGNKVZCECPCAGC-UHFFFAOYSA-N
XLogP2.19
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one with MolForge

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Related Compounds

2-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 155295591
2-[1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[4,3-b]pyridine-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 155295549
4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one
CID 130323545
methyl 2-(4-bromo-2-oxospiro[indole-3,4'-piperidine]-1-yl)acetate
CID 130323698
4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 130323576
2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
CID 79325233
3-amino-1-(3,3-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 61430840
1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride
CID 163333575
(4-amino-3-methylcyclohexyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 55114924
1-methyl-1'-(oxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 91914380
4-bromo-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
CID 159092005
(3,3-dimethylmorpholin-4-yl)-(2-methyloxan-4-yl)methanone
CID 127749948

Frequently Asked Questions

What is the IUPAC name of 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one (CID 155295564) is 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one is CC1(C)COCCN1C(=O)CN1C(=O)C2(CCN(C(=O)C3CCC4NNCC4C3)CC2)c2c(Br)cccc21.
What is the InChIKey of 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is FGNKVZCECPCAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN5O4/c1-27(2)17-38-13-12-34(27)23(35)16-33-22-5-3-4-20(29)24(22)28(26(33)37)8-10-32(11-9-28)25(36)18-6-7-21-19(14-18)15-30-31-21/h3-5,18-19,21,30-31H,6-17H2,1-2H3.
What are the key properties of 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 588.55 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)-4-bromo-1-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 155295564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).