4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid

C18H25N3O3 — CID 98788809

IUPAC4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)C[C@@]12CCNC(=O)CC2
InChIInChI=1S/C18H25N3O3/c1-20-10-11-21(12-14-2-4-15(5-3-14)17(23)24)13-18(20)7-6-16(22)19-9-8-18/h2-5H,6-13H2,1H3,(H,19,22)(H,23,24)/t18-/m1/s1
InChIKeyCSSKYMZLQZYAMD-GOSISDBHSA-N
MW331.42 g/mol
LogP1.17
Rot. Bonds3

About 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid

4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid (PubChem CID 98788809) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid
PubChem CID98788809
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)C[C@@]12CCNC(=O)CC2
InChIInChI=1S/C18H25N3O3/c1-20-10-11-21(12-14-2-4-15(5-3-14)17(23)24)13-18(20)7-6-16(22)19-9-8-18/h2-5H,6-13H2,1H3,(H,19,22)(H,23,24)/t18-/m1/s1
InChIKeyCSSKYMZLQZYAMD-GOSISDBHSA-N
XLogP1.17
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70736430
4-[(4-tert-butylphenyl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759678
(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97146191
(6S)-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97136051
2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
CID 97139273
1-methyl-4-(pyridine-4-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72924847
(6R)-1-methyl-4-[(1-propylimidazol-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98788792
(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97155412
1-methyl-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70725851
1-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70765827
1-methyl-4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72839919
(6R)-1-methyl-4-(3-pyridin-3-ylpropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98788911

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid (CID 98788809) is 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid is CN1CCN(Cc2ccc(C(=O)O)cc2)C[C@@]12CCNC(=O)CC2.
What is the InChIKey of 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid?
The InChIKey is CSSKYMZLQZYAMD-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-20-10-11-21(12-14-2-4-15(5-3-14)17(23)24)13-18(20)7-6-16(22)19-9-8-18/h2-5H,6-13H2,1H3,(H,19,22)(H,23,24)/t18-/m1/s1.
What are the key properties of 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid?
4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid is sourced from PubChem (CID 98788809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).