(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H25N3O2 — CID 133120396

IUPAC(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCCc1c[nH]c3ccccc13)C2
InChIInChI=1S/C20H25N3O2/c1-22-16-10-9-15(20(22)25)12-23(13-16)19(24)8-4-5-14-11-21-18-7-3-2-6-17(14)18/h2-3,6-7,11,15-16,21H,4-5,8-10,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyKRRDZRWFPRWLOP-CVEARBPZSA-N
MW339.44 g/mol
LogP2.57
Rot. Bonds4

About (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133120396) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133120396
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCCc1c[nH]c3ccccc13)C2
InChIInChI=1S/C20H25N3O2/c1-22-16-10-9-15(20(22)25)12-23(13-16)19(24)8-4-5-14-11-21-18-7-3-2-6-17(14)18/h2-3,6-7,11,15-16,21H,4-5,8-10,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyKRRDZRWFPRWLOP-CVEARBPZSA-N
XLogP2.57
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
4-[4-(1H-indol-3-yl)butanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086524
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(1H-indol-3-yl)propan-1-one
CID 94061393
N-[3-(1H-indol-3-yl)propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71925653
methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 75453695
(2R)-1-[4-(1H-indol-3-yl)butanoyl]-4-methylpiperazine-2-carboxamide
CID 124942544

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133120396) is (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCCc1c[nH]c3ccccc13)C2.
What is the InChIKey of (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KRRDZRWFPRWLOP-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-16-10-9-15(20(22)25)12-23(13-16)19(24)8-4-5-14-11-21-18-7-3-2-6-17(14)18/h2-3,6-7,11,15-16,21H,4-5,8-10,12-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 339.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133120396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).