3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile

C21H30N4O2 — CID 97204100

IUPAC3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
SMILESCOCCN1CC[C@@]2(CCC1=O)CN(Cc1cccc(C#N)c1)CCN2C
InChIInChI=1S/C21H30N4O2/c1-23-10-11-24(16-19-5-3-4-18(14-19)15-22)17-21(23)7-6-20(26)25(9-8-21)12-13-27-2/h3-5,14H,6-13,16-17H2,1-2H3/t21-/m0/s1
InChIKeyFFAMUHPRKNHWFB-NRFANRHFSA-N
MW370.50 g/mol
LogP1.70
Rot. Bonds5

About 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile

3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile (PubChem CID 97204100) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
PubChem CID97204100
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
SMILESCOCCN1CC[C@@]2(CCC1=O)CN(Cc1cccc(C#N)c1)CCN2C
InChIInChI=1S/C21H30N4O2/c1-23-10-11-24(16-19-5-3-4-18(14-19)15-22)17-21(23)7-6-20(26)25(9-8-21)12-13-27-2/h3-5,14H,6-13,16-17H2,1-2H3/t21-/m0/s1
InChIKeyFFAMUHPRKNHWFB-NRFANRHFSA-N
XLogP1.70
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-(2-methoxyethyl)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72852906
(6S)-10-(2-methoxyethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97130711
10-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70742987
4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70777697
2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
CID 97140555
(6R)-4-(furan-2-carbonyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97150981
(6R)-10-(2-methoxyethyl)-1-methyl-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98841921
(6R)-10-ethyl-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97194524
2-[[(6R)-10-(cyclopropylmethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
CID 100905466
(3aS,8aR)-5-[(3-cyanophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386664
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
1,10-dimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72845317

Frequently Asked Questions

What is the IUPAC name of 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile (CID 97204100) is 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile is COCCN1CC[C@@]2(CCC1=O)CN(Cc1cccc(C#N)c1)CCN2C.
What is the InChIKey of 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile?
The InChIKey is FFAMUHPRKNHWFB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-23-10-11-24(16-19-5-3-4-18(14-19)15-22)17-21(23)7-6-20(26)25(9-8-21)12-13-27-2/h3-5,14H,6-13,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile?
3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile has a molecular weight of 370.50 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile is sourced from PubChem (CID 97204100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).