1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid

C15H23N5O3 — CID 122058843

IUPAC1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1nc(N2CCCCCC2)nc(N2CCCC2C(=O)O)n1
InChIInChI=1S/C15H23N5O3/c1-23-15-17-13(19-8-4-2-3-5-9-19)16-14(18-15)20-10-6-7-11(20)12(21)22/h11H,2-10H2,1H3,(H,21,22)
InChIKeyRBHQCWMBQDUNOS-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.31
Rot. Bonds4

About 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid

1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 122058843) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID122058843
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1nc(N2CCCCCC2)nc(N2CCCC2C(=O)O)n1
InChIInChI=1S/C15H23N5O3/c1-23-15-17-13(19-8-4-2-3-5-9-19)16-14(18-15)20-10-6-7-11(20)12(21)22/h11H,2-10H2,1H3,(H,21,22)
InChIKeyRBHQCWMBQDUNOS-UHFFFAOYSA-N
XLogP1.31
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid
CID 122048519
(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 93274420
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)piperidine-2-carboxamide
CID 62858342
1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 133344788
1-[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]ethanol
CID 133397690
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 62858177
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
4-methoxy-6-piperidin-1-yl-1,3,5-triazine-2-carboxamide
CID 729324
(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063286
1-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]ethanone
CID 63844978
ethyl 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)pyrrolidine-2-carboxylate
CID 62858505
2-iodo-4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazine
CID 143257916

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid (CID 122058843) is 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid is COc1nc(N2CCCCCC2)nc(N2CCCC2C(=O)O)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is RBHQCWMBQDUNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-23-15-17-13(19-8-4-2-3-5-9-19)16-14(18-15)20-10-6-7-11(20)12(21)22/h11H,2-10H2,1H3,(H,21,22).
What are the key properties of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid?
1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122058843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).