1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one

C25H26N4O2 — CID 167187584

IUPAC1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one
SMILESCC(=O)C1CC1N1C(=O)c2cccc3c(Cc4cnn(C5CCNCC5)c4)ccc1c23
InChIInChI=1S/C25H26N4O2/c1-15(30)21-12-23(21)29-22-6-5-17(19-3-2-4-20(24(19)22)25(29)31)11-16-13-27-28(14-16)18-7-9-26-10-8-18/h2-6,13-14,18,21,23,26H,7-12H2,1H3
InChIKeyXLYVTTFAZXNFKV-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.49
Rot. Bonds5

About 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one

1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one (PubChem CID 167187584) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one
PubChem CID167187584
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one
SMILESCC(=O)C1CC1N1C(=O)c2cccc3c(Cc4cnn(C5CCNCC5)c4)ccc1c23
InChIInChI=1S/C25H26N4O2/c1-15(30)21-12-23(21)29-22-6-5-17(19-3-2-4-20(24(19)22)25(29)31)11-16-13-27-28(14-16)18-7-9-26-10-8-18/h2-6,13-14,18,21,23,26H,7-12H2,1H3
InChIKeyXLYVTTFAZXNFKV-UHFFFAOYSA-N
XLogP3.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
3-[6-[[1-[1-[1-(dimethylamino)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-(dimethylamino)cyclobutane-1-carboxylic acid;3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
CID 167683552
tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167599224
6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde
CID 175762788
3-[6-[[1-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836582
2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 155207740
(3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 167187644
3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710475
3-[6-[[1-[1-(3-methyl-3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194778
3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167677418
3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208151
3-[2-oxo-6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836486

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one (CID 167187584) is 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one is CC(=O)C1CC1N1C(=O)c2cccc3c(Cc4cnn(C5CCNCC5)c4)ccc1c23.
What is the InChIKey of 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one?
The InChIKey is XLYVTTFAZXNFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-15(30)21-12-23(21)29-22-6-5-17(19-3-2-4-20(24(19)22)25(29)31)11-16-13-27-28(14-16)18-7-9-26-10-8-18/h2-6,13-14,18,21,23,26H,7-12H2,1H3.
What are the key properties of 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one?
1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one has a molecular weight of 414.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylcyclopropyl)-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 167187584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).