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

C15H23N5O3 — CID 122048519

IUPAC1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N2CCCCCC2)nc(N2CCC(C(=O)O)C2)n1
InChIInChI=1S/C15H23N5O3/c1-23-15-17-13(19-7-4-2-3-5-8-19)16-14(18-15)20-9-6-11(10-20)12(21)22/h11H,2-10H2,1H3,(H,21,22)
InChIKeyDKVYPYKZRPANAU-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.17
Rot. Bonds4

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

1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122048519) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122048519
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-3-carboxylic acid
SMILESCOc1nc(N2CCCCCC2)nc(N2CCC(C(=O)O)C2)n1
InChIInChI=1S/C15H23N5O3/c1-23-15-17-13(19-7-4-2-3-5-8-19)16-14(18-15)20-9-6-11(10-20)12(21)22/h11H,2-10H2,1H3,(H,21,22)
InChIKeyDKVYPYKZRPANAU-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 133344788
1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
CID 122058843
(1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol
CID 124733029
1-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]ethanone
CID 63844978
1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 115354736
1-[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]ethanol
CID 133397690
(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-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)piperidine-3-carboxamide
CID 62857822
4-methoxy-6-piperidin-1-yl-1,3,5-triazine-2-carboxamide
CID 729324
(3R)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolidin-3-ol
CID 103696650
1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 112634329
1-(2-methoxy-6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 122051160

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid (CID 122048519) is 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid is COc1nc(N2CCCCCC2)nc(N2CCC(C(=O)O)C2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is DKVYPYKZRPANAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-23-15-17-13(19-7-4-2-3-5-8-19)16-14(18-15)20-9-6-11(10-20)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-3-carboxylic acid?
1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.17, 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-3-carboxylic acid is sourced from PubChem (CID 122048519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).