(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H25N3O — CID 70729444

IUPAC(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc3[nH]ccc3c1)C2
InChIInChI=1S/C19H25N3O/c1-2-9-22-17-5-4-16(19(22)23)12-21(13-17)11-14-3-6-18-15(10-14)7-8-20-18/h3,6-8,10,16-17,20H,2,4-5,9,11-13H2,1H3/t16-,17+/m0/s1
InChIKeyXJIJLKVVADFNBM-DLBZAZTESA-N
MW311.43 g/mol
LogP3.00
Rot. Bonds4

About (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70729444) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70729444
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc3[nH]ccc3c1)C2
InChIInChI=1S/C19H25N3O/c1-2-9-22-17-5-4-16(19(22)23)12-21(13-17)11-14-3-6-18-15(10-14)7-8-20-18/h3,6-8,10,16-17,20H,2,4-5,9,11-13H2,1H3/t16-,17+/m0/s1
InChIKeyXJIJLKVVADFNBM-DLBZAZTESA-N
XLogP3.00
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
(4aR,7aS)-4-(1H-indol-5-ylmethyl)-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70750115
(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135096049
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70731886
(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779972
7-[1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 127252083
2-ethyl-7-[[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 72911655
N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide
CID 110126935
1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713390
5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole
CID 77090131

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70729444) is (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc3[nH]ccc3c1)C2.
What is the InChIKey of (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is XJIJLKVVADFNBM-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25N3O/c1-2-9-22-17-5-4-16(19(22)23)12-21(13-17)11-14-3-6-18-15(10-14)7-8-20-18/h3,6-8,10,16-17,20H,2,4-5,9,11-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 311.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70729444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).